(3R)-3-acetyloxy-16-methylheptadecanoic acid

C20H38O4 — CID 163014847

IUPAC(3R)-3-acetyloxy-16-methylheptadecanoic acid
SMILESCC(=O)O[C@H](CCCCCCCCCCCCC(C)C)CC(=O)O
InChIInChI=1S/C20H38O4/c1-17(2)14-12-10-8-6-4-5-7-9-11-13-15-19(16-20(22)23)24-18(3)21/h17,19H,4-16H2,1-3H3,(H,22,23)/t19-/m1/s1
InChIKeyYDAMPLFSFQVIAZ-LJQANCHMSA-N
MW342.52 g/mol
LogP5.73
Rot. Bonds16

About (3R)-3-acetyloxy-16-methylheptadecanoic acid

(3R)-3-acetyloxy-16-methylheptadecanoic acid (PubChem CID 163014847) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is (3R)-3-acetyloxy-16-methylheptadecanoic acid.

Molecular Properties

Compound Name(3R)-3-acetyloxy-16-methylheptadecanoic acid
PubChem CID163014847
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name(3R)-3-acetyloxy-16-methylheptadecanoic acid
SMILESCC(=O)O[C@H](CCCCCCCCCCCCC(C)C)CC(=O)O
InChIInChI=1S/C20H38O4/c1-17(2)14-12-10-8-6-4-5-7-9-11-13-15-19(16-20(22)23)24-18(3)21/h17,19H,4-16H2,1-3H3,(H,22,23)/t19-/m1/s1
InChIKeyYDAMPLFSFQVIAZ-LJQANCHMSA-N
XLogP5.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.73
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 (3R)-3-acetyloxy-16-methylheptadecanoic acid?
The IUPAC name of (3R)-3-acetyloxy-16-methylheptadecanoic acid (CID 163014847) is (3R)-3-acetyloxy-16-methylheptadecanoic acid.
What is the SMILES notation for (3R)-3-acetyloxy-16-methylheptadecanoic acid?
The canonical SMILES for (3R)-3-acetyloxy-16-methylheptadecanoic acid is CC(=O)O[C@H](CCCCCCCCCCCCC(C)C)CC(=O)O.
What is the InChIKey of (3R)-3-acetyloxy-16-methylheptadecanoic acid?
The InChIKey is YDAMPLFSFQVIAZ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H38O4/c1-17(2)14-12-10-8-6-4-5-7-9-11-13-15-19(16-20(22)23)24-18(3)21/h17,19H,4-16H2,1-3H3,(H,22,23)/t19-/m1/s1.
What are the key properties of (3R)-3-acetyloxy-16-methylheptadecanoic acid?
(3R)-3-acetyloxy-16-methylheptadecanoic acid has a molecular weight of 342.52 g/mol, XLogP of 5.73, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetyloxy-16-methylheptadecanoic acid is sourced from PubChem (CID 163014847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).