1-hydroxyethyl hexadecanoate

C18H36O3 — CID 87454687

IUPAC1-hydroxyethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)O
InChIInChI=1S/C18H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)21-17(2)19/h17,19H,3-16H2,1-2H3
InChIKeyWVXQUQCWWCWPSY-UHFFFAOYSA-N
MW300.48 g/mol
LogP5.35
Rot. Bonds15

About 1-hydroxyethyl hexadecanoate

1-hydroxyethyl hexadecanoate (PubChem CID 87454687) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is 1-hydroxyethyl hexadecanoate.

Molecular Properties

Compound Name1-hydroxyethyl hexadecanoate
PubChem CID87454687
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Name1-hydroxyethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)O
InChIInChI=1S/C18H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)21-17(2)19/h17,19H,3-16H2,1-2H3
InChIKeyWVXQUQCWWCWPSY-UHFFFAOYSA-N
XLogP5.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.48
LogP ≤ 55.35
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'}

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Related Compounds

1-hydroxyethyl decanoate
CID 176884014
1,1-dihydroxypropan-2-yl octadecanoate
CID 130277700
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
propan-2-yl undecanoate
CID 3016538
dihydroxymethyl nonanoate
CID 118275765
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
azane;dihydroxymethyl octadecanoate
CID 174373244
CID 165051980
CID 165051980
3-methylbutan-2-yl icosanoate
CID 58052123
1-aminoethyl decanoate
CID 87547112
nonan-5-yl octanoate
CID 175395766
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl hexadecanoate?
The IUPAC name of 1-hydroxyethyl hexadecanoate (CID 87454687) is 1-hydroxyethyl hexadecanoate.
What is the SMILES notation for 1-hydroxyethyl hexadecanoate?
The canonical SMILES for 1-hydroxyethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(C)O.
What is the InChIKey of 1-hydroxyethyl hexadecanoate?
The InChIKey is WVXQUQCWWCWPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)21-17(2)19/h17,19H,3-16H2,1-2H3.
What are the key properties of 1-hydroxyethyl hexadecanoate?
1-hydroxyethyl hexadecanoate has a molecular weight of 300.48 g/mol, XLogP of 5.35, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl hexadecanoate is sourced from PubChem (CID 87454687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).