4-O-[(E)-hex-3-enyl] 1-O-octyl butanedioate

C18H32O4 — CID 91697885

IUPAC4-O-[(E)-hex-3-enyl] 1-O-octyl butanedioate
SMILESCC/C=C/CCOC(=O)CCC(=O)OCCCCCCCC
InChIInChI=1S/C18H32O4/c1-3-5-7-9-10-12-16-22-18(20)14-13-17(19)21-15-11-8-6-4-2/h6,8H,3-5,7,9-16H2,1-2H3/b8-6+
InChIKeyLHLVLFMETKSSFV-SOFGYWHQSA-N
MW312.45 g/mol
LogP4.57
Rot. Bonds14

About 4-O-[(E)-hex-3-enyl] 1-O-octyl butanedioate

4-O-[(E)-hex-3-enyl] 1-O-octyl butanedioate (PubChem CID 91697885) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 4-O-[(E)-hex-3-enyl] 1-O-octyl butanedioate.

Molecular Properties

Compound Name4-O-[(E)-hex-3-enyl] 1-O-octyl butanedioate
PubChem CID91697885
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name4-O-[(E)-hex-3-enyl] 1-O-octyl butanedioate
SMILESCC/C=C/CCOC(=O)CCC(=O)OCCCCCCCC
InChIInChI=1S/C18H32O4/c1-3-5-7-9-10-12-16-22-18(20)14-13-17(19)21-15-11-8-6-4-2/h6,8H,3-5,7,9-16H2,1-2H3/b8-6+
InChIKeyLHLVLFMETKSSFV-SOFGYWHQSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.57
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'}

Analyze 4-O-[(E)-hex-3-enyl] 1-O-octyl butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hex-3-enyl hexadecanoate
CID 53936829
Decanoic acid, 3-hexenyl ester, (Z)-
CID 5367684
(Z)-3-Hexenyl hexadecanoate
CID 56936004
Myristoleyl arachidonate
CID 56935942
Oleyl arachidonate
CID 56935964
ethyl (E,7S)-7-methoxytetradec-4-enoate
CID 102153727
Octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
bis[(Z)-octadec-9-enyl] hexanedioate
CID 20839591
Octadec-9-en-1-yl butanoate
CID 54521729
Oleyl caproate
CID 88196350
Palmityl arachidonate
CID 91750312
Arachidyl arachidonate
CID 91750352

Frequently Asked Questions

What is the IUPAC name of 4-O-[(E)-hex-3-enyl] 1-O-octyl butanedioate?
The IUPAC name of 4-O-[(E)-hex-3-enyl] 1-O-octyl butanedioate (CID 91697885) is 4-O-[(E)-hex-3-enyl] 1-O-octyl butanedioate.
What is the SMILES notation for 4-O-[(E)-hex-3-enyl] 1-O-octyl butanedioate?
The canonical SMILES for 4-O-[(E)-hex-3-enyl] 1-O-octyl butanedioate is CC/C=C/CCOC(=O)CCC(=O)OCCCCCCCC.
What is the InChIKey of 4-O-[(E)-hex-3-enyl] 1-O-octyl butanedioate?
The InChIKey is LHLVLFMETKSSFV-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H32O4/c1-3-5-7-9-10-12-16-22-18(20)14-13-17(19)21-15-11-8-6-4-2/h6,8H,3-5,7,9-16H2,1-2H3/b8-6+.
What are the key properties of 4-O-[(E)-hex-3-enyl] 1-O-octyl butanedioate?
4-O-[(E)-hex-3-enyl] 1-O-octyl butanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.57, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(E)-hex-3-enyl] 1-O-octyl butanedioate is sourced from PubChem (CID 91697885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).