Diethyl 2-[(1-tridecynyl)phenyl]methylenepropan-1,3-dioate

HCID 20165387

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Basic information

Standard SMILES: CCCCCCCCCCCC#Cc1ccccc1C=C(C(=O)OCC)C(=O)OCC
InChIKey: JPYDMVOVZZTKNI-UHFFFAOYSA-N
Molecular formula: C27H38O4
Average molar mass: 426.6 g/mol
Monoisotopic mass: 426.27700969

Names & identifiers

Preferred name: Diethyl 2-[(1-tridecynyl)phenyl]methylenepropan-1,3-dioate
IUPAC: diethyl 2-[(2-tridec-1-ynylphenyl)methylidene]propanedioate

Names & synonyms

SCHEMBL10748291JPYDMVOVZZTKNI-UHFFFAOYSA-NDiethyl 2-[(1-tridecynyl)phenyl]methylenepropan-1,3-dioateDiethyl 2-[2-(1-tridecynyl)phenyl]methylenepropan-1,3-dioate

Database identifiers

PubChem CID: 20165387

Properties

Computed structural properties

XLogP: 8.9
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 17
Heavy atoms: 31
Formal charge: 0
Complexity: 587

Related reactions

5 records

New reaction record

HRID 200086As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 255991As productuspto-grants-1987_10

HRID 255992As productuspto-grants-1987_10

HRID 1130984As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1213005As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

Linked notes

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