13-hydroxytridecyl tetradec-9-enoate

C27H52O3 — CID 174214933

IUPAC13-hydroxytridecyl tetradec-9-enoate
SMILESCCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCO
InChIInChI=1S/C27H52O3/c1-2-3-4-5-6-7-9-12-15-18-21-24-27(29)30-26-23-20-17-14-11-8-10-13-16-19-22-25-28/h5-6,28H,2-4,7-26H2,1H3
InChIKeyVBAYSLYMCMMINF-UHFFFAOYSA-N
MW424.71 g/mol
LogP8.29
Rot. Bonds24

About 13-hydroxytridecyl tetradec-9-enoate

13-hydroxytridecyl tetradec-9-enoate (PubChem CID 174214933) has the molecular formula C27H52O3 and a molecular weight of 424.71 g/mol. Its IUPAC name is 13-hydroxytridecyl tetradec-9-enoate.

Molecular Properties

Compound Name13-hydroxytridecyl tetradec-9-enoate
PubChem CID174214933
Molecular FormulaC27H52O3
Molecular Weight424.71 g/mol
Exact Mass424.39
IUPAC Name13-hydroxytridecyl tetradec-9-enoate
SMILESCCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCO
InChIInChI=1S/C27H52O3/c1-2-3-4-5-6-7-9-12-15-18-21-24-27(29)30-26-23-20-17-14-11-8-10-13-16-19-22-25-28/h5-6,28H,2-4,7-26H2,1H3
InChIKeyVBAYSLYMCMMINF-UHFFFAOYSA-N
XLogP8.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 58.29
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

26-hydroxyhexacosyl tetradec-9-enoate
CID 174214708
13-hydroxytridecyl tetracos-15-enoate
CID 166098217
29-hydroxynonacosyl (Z)-octadec-9-enoate
CID 166098493
19-hydroxynonadecyl icos-13-enoate
CID 166097726
25-hydroxypentacosyl icos-13-enoate
CID 166097569
27-hydroxyheptacosyl icos-11-enoate
CID 170564361
19-hydroxynonadecyl (Z)-hexadec-9-enoate
CID 166097732
32-hydroxydotriacontyl icos-13-enoate
CID 166098294
4-hydroxybutyl (Z)-octadec-9-enoate
CID 6432871
29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098254
15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097713
14-hydroxytetradecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 170564253

Frequently Asked Questions

What is the IUPAC name of 13-hydroxytridecyl tetradec-9-enoate?
The IUPAC name of 13-hydroxytridecyl tetradec-9-enoate (CID 174214933) is 13-hydroxytridecyl tetradec-9-enoate.
What is the SMILES notation for 13-hydroxytridecyl tetradec-9-enoate?
The canonical SMILES for 13-hydroxytridecyl tetradec-9-enoate is CCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCO.
What is the InChIKey of 13-hydroxytridecyl tetradec-9-enoate?
The InChIKey is VBAYSLYMCMMINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O3/c1-2-3-4-5-6-7-9-12-15-18-21-24-27(29)30-26-23-20-17-14-11-8-10-13-16-19-22-25-28/h5-6,28H,2-4,7-26H2,1H3.
What are the key properties of 13-hydroxytridecyl tetradec-9-enoate?
13-hydroxytridecyl tetradec-9-enoate has a molecular weight of 424.71 g/mol, XLogP of 8.29, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxytridecyl tetradec-9-enoate is sourced from PubChem (CID 174214933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).