propan-1-ol;propyl octadec-9-enoate

C24H48O3 — CID 173390111

IUPACpropan-1-ol;propyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCC.CCCO
InChIInChI=1S/C21H40O2.C3H8O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2;1-2-3-4/h11-12H,3-10,13-20H2,1-2H3;4H,2-3H2,1H3
InChIKeySGNYIOYCBQONEG-UHFFFAOYSA-N
MW384.65 g/mol
LogP7.37
Rot. Bonds18

About propan-1-ol;propyl octadec-9-enoate

propan-1-ol;propyl octadec-9-enoate (PubChem CID 173390111) has the molecular formula C24H48O3 and a molecular weight of 384.65 g/mol. Its IUPAC name is propan-1-ol;propyl octadec-9-enoate.

Molecular Properties

Compound Namepropan-1-ol;propyl octadec-9-enoate
PubChem CID173390111
Molecular FormulaC24H48O3
Molecular Weight384.65 g/mol
Exact Mass384.36
IUPAC Namepropan-1-ol;propyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCC.CCCO
InChIInChI=1S/C21H40O2.C3H8O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2;1-2-3-4/h11-12H,3-10,13-20H2,1-2H3;4H,2-3H2,1H3
InChIKeySGNYIOYCBQONEG-UHFFFAOYSA-N
XLogP7.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

propyl (E)-octadec-9-enoate
CID 5463340
propyl (Z)-octadec-9-enoate
CID 5356106
propyl (Z)-icos-9-enoate
CID 139794714
propyl octadec-12-enoate
CID 123380222
propyl icosa-8,11,14-trienoate
CID 54202296
[(Z)-non-3-enyl] 8-hydroxyoctanoate
CID 172621176
19-hydroxynonadecyl icos-13-enoate
CID 166097726
25-hydroxypentacosyl icos-13-enoate
CID 166097569
ethene;2-hydroxyethyl (Z)-octadec-9-enoate
CID 173424780
27-hydroxyheptacosyl icos-11-enoate
CID 170564361
19-hydroxynonadecyl (Z)-hexadec-9-enoate
CID 166097732
32-hydroxydotriacontyl icos-13-enoate
CID 166098294

Frequently Asked Questions

What is the IUPAC name of propan-1-ol;propyl octadec-9-enoate?
The IUPAC name of propan-1-ol;propyl octadec-9-enoate (CID 173390111) is propan-1-ol;propyl octadec-9-enoate.
What is the SMILES notation for propan-1-ol;propyl octadec-9-enoate?
The canonical SMILES for propan-1-ol;propyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCCC.CCCO.
What is the InChIKey of propan-1-ol;propyl octadec-9-enoate?
The InChIKey is SGNYIOYCBQONEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2.C3H8O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2;1-2-3-4/h11-12H,3-10,13-20H2,1-2H3;4H,2-3H2,1H3.
What are the key properties of propan-1-ol;propyl octadec-9-enoate?
propan-1-ol;propyl octadec-9-enoate has a molecular weight of 384.65 g/mol, XLogP of 7.37, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-1-ol;propyl octadec-9-enoate is sourced from PubChem (CID 173390111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).