prop-1-enyl (Z)-octadec-9-enoate

C21H38O2 — CID 139967723

IUPACprop-1-enyl (Z)-octadec-9-enoate
SMILESCC=COC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C21H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h4,11-12,20H,3,5-10,13-19H2,1-2H3/b12-11-,20-4?
InChIKeyMNFDWAFHPFPFIP-YCLATYLISA-N
MW322.53 g/mol
LogP7.10
Rot. Bonds16

About prop-1-enyl (Z)-octadec-9-enoate

prop-1-enyl (Z)-octadec-9-enoate (PubChem CID 139967723) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is prop-1-enyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Nameprop-1-enyl (Z)-octadec-9-enoate
PubChem CID139967723
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Nameprop-1-enyl (Z)-octadec-9-enoate
SMILESCC=COC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C21H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h4,11-12,20H,3,5-10,13-19H2,1-2H3/b12-11-,20-4?
InChIKeyMNFDWAFHPFPFIP-YCLATYLISA-N
XLogP7.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 57.10
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

prop-1-enyl dodecanoate
CID 87388098
[(E)-prop-1-enyl] dodecanoate
CID 140543660
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
docos-1-enyl tetradecanoate
CID 141143815
octadec-1-enyl tetradecanoate
CID 71417711
[(E)-but-1-enyl] (Z)-octadec-9-enoate
CID 140786894
[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 88826725
[(E)-hex-1-enyl] heptacosanoate
CID 102118777
undec-1-enyl pentanoate
CID 150139235
hex-1-enyl hexanoate
CID 54423513
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221

Frequently Asked Questions

What is the IUPAC name of prop-1-enyl (Z)-octadec-9-enoate?
The IUPAC name of prop-1-enyl (Z)-octadec-9-enoate (CID 139967723) is prop-1-enyl (Z)-octadec-9-enoate.
What is the SMILES notation for prop-1-enyl (Z)-octadec-9-enoate?
The canonical SMILES for prop-1-enyl (Z)-octadec-9-enoate is CC=COC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of prop-1-enyl (Z)-octadec-9-enoate?
The InChIKey is MNFDWAFHPFPFIP-YCLATYLISA-N. The full InChI is InChI=1S/C21H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h4,11-12,20H,3,5-10,13-19H2,1-2H3/b12-11-,20-4?.
What are the key properties of prop-1-enyl (Z)-octadec-9-enoate?
prop-1-enyl (Z)-octadec-9-enoate has a molecular weight of 322.53 g/mol, XLogP of 7.10, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-enyl (Z)-octadec-9-enoate is sourced from PubChem (CID 139967723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).