prop-2-enyl (Z)-octadec-9-enoate

C21H38O2 — CID 5356107

IUPACprop-2-enyl (Z)-octadec-9-enoate
SMILESC=CCOC(=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/h4,11-12H,2-3,5-10,13-20H2,1H3/b12-11-
InChIKeySOAVQBSGNVIIEI-QXMHVHEDSA-N
MW322.53 g/mol
LogP6.75
Rot. Bonds17

About prop-2-enyl (Z)-octadec-9-enoate

prop-2-enyl (Z)-octadec-9-enoate (PubChem CID 5356107) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is prop-2-enyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Nameprop-2-enyl (Z)-octadec-9-enoate
PubChem CID5356107
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Nameprop-2-enyl (Z)-octadec-9-enoate
SMILESC=CCOC(=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/h4,11-12H,2-3,5-10,13-20H2,1H3/b12-11-
InChIKeySOAVQBSGNVIIEI-QXMHVHEDSA-N
XLogP6.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Ethyl Oleate
CID 5363269
Methyl Oleate
CID 5364509
Sodium Oleate
CID 23665730
Methyl linoleate
CID 5284421
Potassium Oleate
CID 23665571
Butyl Oleate
CID 5354342
Allyl nonanoate
CID 61410
Allyl octanoate
CID 20219
Ethyl linolenate
CID 5367460
Oleic acid, ion(1-)
CID 5460221
Polyoxyethylene dioleate
CID 5378708
Ethyl 10-undecenoate
CID 12729

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (Z)-octadec-9-enoate?
The IUPAC name of prop-2-enyl (Z)-octadec-9-enoate (CID 5356107) is prop-2-enyl (Z)-octadec-9-enoate.
What is the SMILES notation for prop-2-enyl (Z)-octadec-9-enoate?
The canonical SMILES for prop-2-enyl (Z)-octadec-9-enoate is C=CCOC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of prop-2-enyl (Z)-octadec-9-enoate?
The InChIKey is SOAVQBSGNVIIEI-QXMHVHEDSA-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/h4,11-12H,2-3,5-10,13-20H2,1H3/b12-11-.
What are the key properties of prop-2-enyl (Z)-octadec-9-enoate?
prop-2-enyl (Z)-octadec-9-enoate has a molecular weight of 322.53 g/mol, XLogP of 6.75, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (Z)-octadec-9-enoate is sourced from PubChem (CID 5356107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).