1-O-dodecyl 5-O-[(E)-hex-3-enyl] pentanedioate

C23H42O4 — CID 91697950

IUPAC1-O-dodecyl 5-O-[(E)-hex-3-enyl] pentanedioate
SMILESCC/C=C/CCOC(=O)CCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C23H42O4/c1-3-5-7-9-10-11-12-13-14-16-21-27-23(25)19-17-18-22(24)26-20-15-8-6-4-2/h6,8H,3-5,7,9-21H2,1-2H3/b8-6+
InChIKeyQQXZDULUXGYWKS-SOFGYWHQSA-N
MW382.59 g/mol
LogP6.52
Rot. Bonds19

About 1-O-dodecyl 5-O-[(E)-hex-3-enyl] pentanedioate

1-O-dodecyl 5-O-[(E)-hex-3-enyl] pentanedioate (PubChem CID 91697950) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 1-O-dodecyl 5-O-[(E)-hex-3-enyl] pentanedioate.

Molecular Properties

Compound Name1-O-dodecyl 5-O-[(E)-hex-3-enyl] pentanedioate
PubChem CID91697950
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name1-O-dodecyl 5-O-[(E)-hex-3-enyl] pentanedioate
SMILESCC/C=C/CCOC(=O)CCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C23H42O4/c1-3-5-7-9-10-11-12-13-14-16-21-27-23(25)19-17-18-22(24)26-20-15-8-6-4-2/h6,8H,3-5,7,9-21H2,1-2H3/b8-6+
InChIKeyQQXZDULUXGYWKS-SOFGYWHQSA-N
XLogP6.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.52
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 1-O-dodecyl 5-O-[(E)-hex-3-enyl] pentanedioate 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
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
Adipic acid, pentadecyl trans-hex-3-enyl ester
CID 91698000

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 5-O-[(E)-hex-3-enyl] pentanedioate?
The IUPAC name of 1-O-dodecyl 5-O-[(E)-hex-3-enyl] pentanedioate (CID 91697950) is 1-O-dodecyl 5-O-[(E)-hex-3-enyl] pentanedioate.
What is the SMILES notation for 1-O-dodecyl 5-O-[(E)-hex-3-enyl] pentanedioate?
The canonical SMILES for 1-O-dodecyl 5-O-[(E)-hex-3-enyl] pentanedioate is CC/C=C/CCOC(=O)CCCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of 1-O-dodecyl 5-O-[(E)-hex-3-enyl] pentanedioate?
The InChIKey is QQXZDULUXGYWKS-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H42O4/c1-3-5-7-9-10-11-12-13-14-16-21-27-23(25)19-17-18-22(24)26-20-15-8-6-4-2/h6,8H,3-5,7,9-21H2,1-2H3/b8-6+.
What are the key properties of 1-O-dodecyl 5-O-[(E)-hex-3-enyl] pentanedioate?
1-O-dodecyl 5-O-[(E)-hex-3-enyl] pentanedioate has a molecular weight of 382.59 g/mol, XLogP of 6.52, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 5-O-[(E)-hex-3-enyl] pentanedioate is sourced from PubChem (CID 91697950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).