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

C27H50O4 — CID 91705732

IUPAC1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
SMILESCCCCCCCCCC/C=C/CCOC(=O)CCCC(=O)OCCCCCCCC
InChIInChI=1S/C27H50O4/c1-3-5-7-9-11-12-13-14-15-16-18-20-25-31-27(29)23-21-22-26(28)30-24-19-17-10-8-6-4-2/h16,18H,3-15,17,19-25H2,1-2H3/b18-16+
InChIKeyPATMOEBELSSTGR-FBMGVBCBSA-N
MW438.69 g/mol
LogP8.08
Rot. Bonds23

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

1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate (PubChem CID 91705732) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate.

Molecular Properties

Compound Name1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
PubChem CID91705732
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
SMILESCCCCCCCCCC/C=C/CCOC(=O)CCCC(=O)OCCCCCCCC
InChIInChI=1S/C27H50O4/c1-3-5-7-9-11-12-13-14-15-16-18-20-25-31-27(29)23-21-22-26(28)30-24-19-17-10-8-6-4-2/h16,18H,3-15,17,19-25H2,1-2H3/b18-16+
InChIKeyPATMOEBELSSTGR-FBMGVBCBSA-N
XLogP8.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 58.08
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-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
CID 91708813
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
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
octacosyl (Z)-tetracos-15-enoate
CID 168953212

Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate?
The IUPAC name of 1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate (CID 91705732) is 1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate.
What is the SMILES notation for 1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate?
The canonical SMILES for 1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate is CCCCCCCCCC/C=C/CCOC(=O)CCCC(=O)OCCCCCCCC.
What is the InChIKey of 1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate?
The InChIKey is PATMOEBELSSTGR-FBMGVBCBSA-N. The full InChI is InChI=1S/C27H50O4/c1-3-5-7-9-11-12-13-14-15-16-18-20-25-31-27(29)23-21-22-26(28)30-24-19-17-10-8-6-4-2/h16,18H,3-15,17,19-25H2,1-2H3/b18-16+.
What are the key properties of 1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate?
1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate has a molecular weight of 438.69 g/mol, XLogP of 8.08, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate is sourced from PubChem (CID 91705732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).