1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate

C24H44O4 — CID 91708813

IUPAC1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
SMILESCCCCCCCCCC/C=C/CCOC(=O)CCCC(=O)OCCCCC
InChIInChI=1S/C24H44O4/c1-3-5-7-8-9-10-11-12-13-14-15-17-22-28-24(26)20-18-19-23(25)27-21-16-6-4-2/h14-15H,3-13,16-22H2,1-2H3/b15-14+
InChIKeyUYDCJQSXSSGQNG-CCEZHUSRSA-N
MW396.61 g/mol
LogP6.91
Rot. Bonds20

About 1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate

1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate (PubChem CID 91708813) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate.

Molecular Properties

Compound Name1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
PubChem CID91708813
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
SMILESCCCCCCCCCC/C=C/CCOC(=O)CCCC(=O)OCCCCC
InChIInChI=1S/C24H44O4/c1-3-5-7-8-9-10-11-12-13-14-15-17-22-28-24(26)20-18-19-23(25)27-21-16-6-4-2/h14-15H,3-13,16-22H2,1-2H3/b15-14+
InChIKeyUYDCJQSXSSGQNG-CCEZHUSRSA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.91
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'}

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Related Compounds

1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
CID 91705732
6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate
CID 91713684
1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate
CID 91712182
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
tetracosyl (Z)-icos-11-enoate
CID 72710761
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367

Frequently Asked Questions

What is the IUPAC name of 1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate?
The IUPAC name of 1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate (CID 91708813) is 1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate.
What is the SMILES notation for 1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate?
The canonical SMILES for 1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate is CCCCCCCCCC/C=C/CCOC(=O)CCCC(=O)OCCCCC.
What is the InChIKey of 1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate?
The InChIKey is UYDCJQSXSSGQNG-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H44O4/c1-3-5-7-8-9-10-11-12-13-14-15-17-22-28-24(26)20-18-19-23(25)27-21-16-6-4-2/h14-15H,3-13,16-22H2,1-2H3/b15-14+.
What are the key properties of 1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate?
1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate has a molecular weight of 396.61 g/mol, XLogP of 6.91, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate is sourced from PubChem (CID 91708813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).