2-acetyloxyhexadecanoic acid

C18H34O4 — CID 15599534

IUPAC2-acetyloxyhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(OC(C)=O)C(=O)O
InChIInChI=1S/C18H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(18(20)21)22-16(2)19/h17H,3-15H2,1-2H3,(H,20,21)
InChIKeyXYVRWOFSMCJEII-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.09
Rot. Bonds15

About 2-acetyloxyhexadecanoic acid

2-acetyloxyhexadecanoic acid (PubChem CID 15599534) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-acetyloxyhexadecanoic acid.

Molecular Properties

Compound Name2-acetyloxyhexadecanoic acid
PubChem CID15599534
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name2-acetyloxyhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(OC(C)=O)C(=O)O
InChIInChI=1S/C18H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(18(20)21)22-16(2)19/h17H,3-15H2,1-2H3,(H,20,21)
InChIKeyXYVRWOFSMCJEII-UHFFFAOYSA-N
XLogP5.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.09
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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Related Compounds

(2S)-2-acetyloxydodecanoic acid
CID 90302969
[(3S)-2-oxooctan-3-yl] acetate
CID 134963991
(2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid
CID 101340359
2-pentadecanoyloxytetradecanoic acid
CID 133048599
2-octadecanoyloxytetracosanoic acid
CID 133049381
2-hexadecanoyloxypentadecanoic acid
CID 133048852
2-docosanoyloxytetradecanoic acid
CID 133050681
2-heptadecanoyloxytetradecanoic acid
CID 133049056
2-tetradecanoyloxytetradecanoic acid
CID 10503916
hexadecyl 2-acetyloxyhexadecanoate
CID 12071370
2-(2-hydroxyoctanoyloxy)decanoic acid
CID 57111735
2-(2-hydroxyhexadecanoyloxy)hexadecanoic acid
CID 54201364

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyhexadecanoic acid?
The IUPAC name of 2-acetyloxyhexadecanoic acid (CID 15599534) is 2-acetyloxyhexadecanoic acid.
What is the SMILES notation for 2-acetyloxyhexadecanoic acid?
The canonical SMILES for 2-acetyloxyhexadecanoic acid is CCCCCCCCCCCCCCC(OC(C)=O)C(=O)O.
What is the InChIKey of 2-acetyloxyhexadecanoic acid?
The InChIKey is XYVRWOFSMCJEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(18(20)21)22-16(2)19/h17H,3-15H2,1-2H3,(H,20,21).
What are the key properties of 2-acetyloxyhexadecanoic acid?
2-acetyloxyhexadecanoic acid has a molecular weight of 314.47 g/mol, XLogP of 5.09, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyhexadecanoic acid is sourced from PubChem (CID 15599534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).