[(E)-but-1-enyl] (Z)-octadec-9-enoate

C22H40O2 — CID 140786894

IUPAC[(E)-but-1-enyl] (Z)-octadec-9-enoate
SMILESCC/C=C/OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C22H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h6,12-13,21H,3-5,7-11,14-20H2,1-2H3/b13-12-,21-6+
InChIKeyQZLGAWCTTGQRSN-REVQTZQESA-N
MW336.56 g/mol
LogP7.49
Rot. Bonds17

About [(E)-but-1-enyl] (Z)-octadec-9-enoate

[(E)-but-1-enyl] (Z)-octadec-9-enoate (PubChem CID 140786894) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is [(E)-but-1-enyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(E)-but-1-enyl] (Z)-octadec-9-enoate
PubChem CID140786894
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name[(E)-but-1-enyl] (Z)-octadec-9-enoate
SMILESCC/C=C/OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C22H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h6,12-13,21H,3-5,7-11,14-20H2,1-2H3/b13-12-,21-6+
InChIKeyQZLGAWCTTGQRSN-REVQTZQESA-N
XLogP7.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
octadec-1-enyl tetradecanoate
CID 71417711
docos-1-enyl tetradecanoate
CID 141143815
azane;[(E)-but-1-enyl] octadecanoate;ethene
CID 173420288
[(E)-hex-1-enyl] heptacosanoate
CID 102118777
undec-1-enyl pentanoate
CID 150139235
prop-1-enyl (Z)-octadec-9-enoate
CID 139967723
hex-1-enyl hexanoate
CID 54423513
bis(but-1-enyl) hexanedioate
CID 154102434
dipotassium;bis(octadec-1-enyl) butanedioate;hydride
CID 174812028
pent-1-enyl hexanoate
CID 54364167
10-but-1-enoxy-10-oxodecanoic acid
CID 141244571

Frequently Asked Questions

What is the IUPAC name of [(E)-but-1-enyl] (Z)-octadec-9-enoate?
The IUPAC name of [(E)-but-1-enyl] (Z)-octadec-9-enoate (CID 140786894) is [(E)-but-1-enyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(E)-but-1-enyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(E)-but-1-enyl] (Z)-octadec-9-enoate is CC/C=C/OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(E)-but-1-enyl] (Z)-octadec-9-enoate?
The InChIKey is QZLGAWCTTGQRSN-REVQTZQESA-N. The full InChI is InChI=1S/C22H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h6,12-13,21H,3-5,7-11,14-20H2,1-2H3/b13-12-,21-6+.
What are the key properties of [(E)-but-1-enyl] (Z)-octadec-9-enoate?
[(E)-but-1-enyl] (Z)-octadec-9-enoate has a molecular weight of 336.56 g/mol, XLogP of 7.49, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-1-enyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 140786894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).