1-hydroxypropyl (Z)-octadec-9-enoate

C21H40O3 — CID 87153746

IUPAC1-hydroxypropyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(O)CC
InChIInChI=1S/C21H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)24-20(22)4-2/h11-12,20,22H,3-10,13-19H2,1-2H3/b12-11-
InChIKeyHJNPKLDENGTXFA-QXMHVHEDSA-N
MW340.55 g/mol
LogP6.30
Rot. Bonds17

About 1-hydroxypropyl (Z)-octadec-9-enoate

1-hydroxypropyl (Z)-octadec-9-enoate (PubChem CID 87153746) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is 1-hydroxypropyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name1-hydroxypropyl (Z)-octadec-9-enoate
PubChem CID87153746
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name1-hydroxypropyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(O)CC
InChIInChI=1S/C21H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)24-20(22)4-2/h11-12,20,22H,3-10,13-19H2,1-2H3/b12-11-
InChIKeyHJNPKLDENGTXFA-QXMHVHEDSA-N
XLogP6.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropyl (Z)-octadec-9-enoate?
The IUPAC name of 1-hydroxypropyl (Z)-octadec-9-enoate (CID 87153746) is 1-hydroxypropyl (Z)-octadec-9-enoate.
What is the SMILES notation for 1-hydroxypropyl (Z)-octadec-9-enoate?
The canonical SMILES for 1-hydroxypropyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(O)CC.
What is the InChIKey of 1-hydroxypropyl (Z)-octadec-9-enoate?
The InChIKey is HJNPKLDENGTXFA-QXMHVHEDSA-N. The full InChI is InChI=1S/C21H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)24-20(22)4-2/h11-12,20,22H,3-10,13-19H2,1-2H3/b12-11-.
What are the key properties of 1-hydroxypropyl (Z)-octadec-9-enoate?
1-hydroxypropyl (Z)-octadec-9-enoate has a molecular weight of 340.55 g/mol, XLogP of 6.30, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropyl (Z)-octadec-9-enoate is sourced from PubChem (CID 87153746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).