1-hydroxytetradecan-2-yl octanoate

C22H44O3 — CID 10546211

IUPAC1-hydroxytetradecan-2-yl octanoate
SMILESCCCCCCCCCCCCC(CO)OC(=O)CCCCCCC
InChIInChI=1S/C22H44O3/c1-3-5-7-9-10-11-12-13-15-16-18-21(20-23)25-22(24)19-17-14-8-6-4-2/h21,23H,3-20H2,1-2H3
InChIKeyROGWNKXONUVEJH-UHFFFAOYSA-N
MW356.59 g/mol
LogP6.56
Rot. Bonds19

About 1-hydroxytetradecan-2-yl octanoate

1-hydroxytetradecan-2-yl octanoate (PubChem CID 10546211) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is 1-hydroxytetradecan-2-yl octanoate.

Molecular Properties

Compound Name1-hydroxytetradecan-2-yl octanoate
PubChem CID10546211
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Name1-hydroxytetradecan-2-yl octanoate
SMILESCCCCCCCCCCCCC(CO)OC(=O)CCCCCCC
InChIInChI=1S/C22H44O3/c1-3-5-7-9-10-11-12-13-15-16-18-21(20-23)25-22(24)19-17-14-8-6-4-2/h21,23H,3-20H2,1-2H3
InChIKeyROGWNKXONUVEJH-UHFFFAOYSA-N
XLogP6.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxytetradecan-2-yl octanoate?
The IUPAC name of 1-hydroxytetradecan-2-yl octanoate (CID 10546211) is 1-hydroxytetradecan-2-yl octanoate.
What is the SMILES notation for 1-hydroxytetradecan-2-yl octanoate?
The canonical SMILES for 1-hydroxytetradecan-2-yl octanoate is CCCCCCCCCCCCC(CO)OC(=O)CCCCCCC.
What is the InChIKey of 1-hydroxytetradecan-2-yl octanoate?
The InChIKey is ROGWNKXONUVEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3/c1-3-5-7-9-10-11-12-13-15-16-18-21(20-23)25-22(24)19-17-14-8-6-4-2/h21,23H,3-20H2,1-2H3.
What are the key properties of 1-hydroxytetradecan-2-yl octanoate?
1-hydroxytetradecan-2-yl octanoate has a molecular weight of 356.59 g/mol, XLogP of 6.56, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxytetradecan-2-yl octanoate is sourced from PubChem (CID 10546211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).