4-O-hex-4-yn-3-yl 1-O-[(E)-tetradec-3-enyl] butanedioate

C24H40O4 — CID 91697697

IUPAC4-O-hex-4-yn-3-yl 1-O-[(E)-tetradec-3-enyl] butanedioate
SMILESCC#CC(CC)OC(=O)CCC(=O)OCC/C=C/CCCCCCCCCC
InChIInChI=1S/C24H40O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-21-27-23(25)19-20-24(26)28-22(6-3)18-5-2/h15-16,22H,4,6-14,17,19-21H2,1-3H3/b16-15+
InChIKeyVNXQGQBEMCSBIK-FOCLMDBBSA-N
MW392.58 g/mol
LogP6.13
Rot. Bonds17

About 4-O-hex-4-yn-3-yl 1-O-[(E)-tetradec-3-enyl] butanedioate

4-O-hex-4-yn-3-yl 1-O-[(E)-tetradec-3-enyl] butanedioate (PubChem CID 91697697) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 4-O-hex-4-yn-3-yl 1-O-[(E)-tetradec-3-enyl] butanedioate.

Molecular Properties

Compound Name4-O-hex-4-yn-3-yl 1-O-[(E)-tetradec-3-enyl] butanedioate
PubChem CID91697697
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name4-O-hex-4-yn-3-yl 1-O-[(E)-tetradec-3-enyl] butanedioate
SMILESCC#CC(CC)OC(=O)CCC(=O)OCC/C=C/CCCCCCCCCC
InChIInChI=1S/C24H40O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-21-27-23(25)19-20-24(26)28-22(6-3)18-5-2/h15-16,22H,4,6-14,17,19-21H2,1-3H3/b16-15+
InChIKeyVNXQGQBEMCSBIK-FOCLMDBBSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-hex-4-yn-3-yl 1-O-[(E)-tetradec-3-enyl] butanedioate?
The IUPAC name of 4-O-hex-4-yn-3-yl 1-O-[(E)-tetradec-3-enyl] butanedioate (CID 91697697) is 4-O-hex-4-yn-3-yl 1-O-[(E)-tetradec-3-enyl] butanedioate.
What is the SMILES notation for 4-O-hex-4-yn-3-yl 1-O-[(E)-tetradec-3-enyl] butanedioate?
The canonical SMILES for 4-O-hex-4-yn-3-yl 1-O-[(E)-tetradec-3-enyl] butanedioate is CC#CC(CC)OC(=O)CCC(=O)OCC/C=C/CCCCCCCCCC.
What is the InChIKey of 4-O-hex-4-yn-3-yl 1-O-[(E)-tetradec-3-enyl] butanedioate?
The InChIKey is VNXQGQBEMCSBIK-FOCLMDBBSA-N. The full InChI is InChI=1S/C24H40O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-21-27-23(25)19-20-24(26)28-22(6-3)18-5-2/h15-16,22H,4,6-14,17,19-21H2,1-3H3/b16-15+.
What are the key properties of 4-O-hex-4-yn-3-yl 1-O-[(E)-tetradec-3-enyl] butanedioate?
4-O-hex-4-yn-3-yl 1-O-[(E)-tetradec-3-enyl] butanedioate has a molecular weight of 392.58 g/mol, XLogP of 6.13, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-hex-4-yn-3-yl 1-O-[(E)-tetradec-3-enyl] butanedioate is sourced from PubChem (CID 91697697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).