(2S)-2-acetyloxydodecanoic acid

C14H26O4 — CID 90302969

IUPAC(2S)-2-acetyloxydodecanoic acid
SMILESCCCCCCCCCC[C@H](OC(C)=O)C(=O)O
InChIInChI=1S/C14H26O4/c1-3-4-5-6-7-8-9-10-11-13(14(16)17)18-12(2)15/h13H,3-11H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyZTMORLNRCSVDAV-ZDUSSCGKSA-N
MW258.36 g/mol
LogP3.53
Rot. Bonds11

About (2S)-2-acetyloxydodecanoic acid

(2S)-2-acetyloxydodecanoic acid (PubChem CID 90302969) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2S)-2-acetyloxydodecanoic acid.

Molecular Properties

Compound Name(2S)-2-acetyloxydodecanoic acid
PubChem CID90302969
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(2S)-2-acetyloxydodecanoic acid
SMILESCCCCCCCCCC[C@H](OC(C)=O)C(=O)O
InChIInChI=1S/C14H26O4/c1-3-4-5-6-7-8-9-10-11-13(14(16)17)18-12(2)15/h13H,3-11H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyZTMORLNRCSVDAV-ZDUSSCGKSA-N
XLogP3.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.53
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

2-acetyloxyhexadecanoic acid
CID 15599534
[(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 (2S)-2-acetyloxydodecanoic acid?
The IUPAC name of (2S)-2-acetyloxydodecanoic acid (CID 90302969) is (2S)-2-acetyloxydodecanoic acid.
What is the SMILES notation for (2S)-2-acetyloxydodecanoic acid?
The canonical SMILES for (2S)-2-acetyloxydodecanoic acid is CCCCCCCCCC[C@H](OC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-acetyloxydodecanoic acid?
The InChIKey is ZTMORLNRCSVDAV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H26O4/c1-3-4-5-6-7-8-9-10-11-13(14(16)17)18-12(2)15/h13H,3-11H2,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-acetyloxydodecanoic acid?
(2S)-2-acetyloxydodecanoic acid has a molecular weight of 258.36 g/mol, XLogP of 3.53, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetyloxydodecanoic acid is sourced from PubChem (CID 90302969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).