3-hydroxyhexadecanoate

C16H31O3- — CID 22183159

IUPAC3-hydroxyhexadecanoate
SMILESCCCCCCCCCCCCCC(O)CC(=O)[O-]
InChIInChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1
InChIKeyCBWALJHXHCJYTE-UHFFFAOYSA-M
MW271.42 g/mol
LogP3.19
Rot. Bonds14

About 3-hydroxyhexadecanoate

3-hydroxyhexadecanoate (PubChem CID 22183159) has the molecular formula C16H31O3- and a molecular weight of 271.42 g/mol. Its IUPAC name is 3-hydroxyhexadecanoate.

Molecular Properties

Compound Name3-hydroxyhexadecanoate
PubChem CID22183159
Molecular FormulaC16H31O3-
Molecular Weight271.42 g/mol
Exact Mass271.23
IUPAC Name3-hydroxyhexadecanoate
SMILESCCCCCCCCCCCCCC(O)CC(=O)[O-]
InChIInChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1
InChIKeyCBWALJHXHCJYTE-UHFFFAOYSA-M
XLogP3.19
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.42
LogP ≤ 53.19
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 3-hydroxyhexadecanoate?
The IUPAC name of 3-hydroxyhexadecanoate (CID 22183159) is 3-hydroxyhexadecanoate.
What is the SMILES notation for 3-hydroxyhexadecanoate?
The canonical SMILES for 3-hydroxyhexadecanoate is CCCCCCCCCCCCCC(O)CC(=O)[O-].
What is the InChIKey of 3-hydroxyhexadecanoate?
The InChIKey is CBWALJHXHCJYTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1.
What are the key properties of 3-hydroxyhexadecanoate?
3-hydroxyhexadecanoate has a molecular weight of 271.42 g/mol, XLogP of 3.19, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyhexadecanoate is sourced from PubChem (CID 22183159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).