2-acetyloxy-3-ethylpentadecanoic acid

C19H36O4 — CID 57359869

IUPAC2-acetyloxy-3-ethylpentadecanoic acid
SMILESCCCCCCCCCCCCC(CC)C(OC(C)=O)C(=O)O
InChIInChI=1S/C19H36O4/c1-4-6-7-8-9-10-11-12-13-14-15-17(5-2)18(19(21)22)23-16(3)20/h17-18H,4-15H2,1-3H3,(H,21,22)
InChIKeyZCENYPLBIDEZER-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.34
Rot. Bonds15

About 2-acetyloxy-3-ethylpentadecanoic acid

2-acetyloxy-3-ethylpentadecanoic acid (PubChem CID 57359869) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 2-acetyloxy-3-ethylpentadecanoic acid.

Molecular Properties

Compound Name2-acetyloxy-3-ethylpentadecanoic acid
PubChem CID57359869
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name2-acetyloxy-3-ethylpentadecanoic acid
SMILESCCCCCCCCCCCCC(CC)C(OC(C)=O)C(=O)O
InChIInChI=1S/C19H36O4/c1-4-6-7-8-9-10-11-12-13-14-15-17(5-2)18(19(21)22)23-16(3)20/h17-18H,4-15H2,1-3H3,(H,21,22)
InChIKeyZCENYPLBIDEZER-UHFFFAOYSA-N
XLogP5.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.34
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

[(3S)-nonan-3-yl] acetate
CID 76967958
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
1-acetyloxytetradecyl acetate
CID 88785738
(3R)-3-acetyloxynonanoic acid
CID 54016264
[(3S)-1-oxotetradecan-3-yl] acetate
CID 118532907
9-acetyloxyhexadecanoic acid
CID 134813994
9-acetyloxydocosanoic acid
CID 86038226
pentacosan-2-yl acetate
CID 173416941
1-hydroxytetradecyl acetate
CID 6365614
16-hydroxyhexadecan-8-yl acetate
CID 175427631
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3-ethylpentadecanoic acid?
The IUPAC name of 2-acetyloxy-3-ethylpentadecanoic acid (CID 57359869) is 2-acetyloxy-3-ethylpentadecanoic acid.
What is the SMILES notation for 2-acetyloxy-3-ethylpentadecanoic acid?
The canonical SMILES for 2-acetyloxy-3-ethylpentadecanoic acid is CCCCCCCCCCCCC(CC)C(OC(C)=O)C(=O)O.
What is the InChIKey of 2-acetyloxy-3-ethylpentadecanoic acid?
The InChIKey is ZCENYPLBIDEZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-4-6-7-8-9-10-11-12-13-14-15-17(5-2)18(19(21)22)23-16(3)20/h17-18H,4-15H2,1-3H3,(H,21,22).
What are the key properties of 2-acetyloxy-3-ethylpentadecanoic acid?
2-acetyloxy-3-ethylpentadecanoic acid has a molecular weight of 328.49 g/mol, XLogP of 5.34, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3-ethylpentadecanoic acid is sourced from PubChem (CID 57359869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).