dodecyl 3-hydroxybutanoate

C16H32O3 — CID 18955122

IUPACdodecyl 3-hydroxybutanoate
SMILESCCCCCCCCCCCCOC(=O)CC(C)O
InChIInChI=1S/C16H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-19-16(18)14-15(2)17/h15,17H,3-14H2,1-2H3
InChIKeyVCBNCZQTXDFCCG-UHFFFAOYSA-N
MW272.43 g/mol
LogP4.22
Rot. Bonds13

About dodecyl 3-hydroxybutanoate

dodecyl 3-hydroxybutanoate (PubChem CID 18955122) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is dodecyl 3-hydroxybutanoate.

Molecular Properties

Compound Namedodecyl 3-hydroxybutanoate
PubChem CID18955122
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Namedodecyl 3-hydroxybutanoate
SMILESCCCCCCCCCCCCOC(=O)CC(C)O
InChIInChI=1S/C16H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-19-16(18)14-15(2)17/h15,17H,3-14H2,1-2H3
InChIKeyVCBNCZQTXDFCCG-UHFFFAOYSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.22
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

decyl 3-hydroxybutanoate;2-methylbutan-2-ol
CID 91428720
nonyl 4-hydroxy-3-methylpentanoate
CID 19013949
nonyl 3-methylbutanoate
CID 5463914
pentyl 4,4-dihydroxy-3-methylbutanoate
CID 89428735
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
CID 87357660
1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate
CID 101278999
hexacosyl 2-hydroxyacetate
CID 156789960
octadecyl 3-hydroxydocosanoate
CID 139650749
3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate
CID 101279037
butane-2,3-diol;pentyl propanoate
CID 21327819

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-hydroxybutanoate?
The IUPAC name of dodecyl 3-hydroxybutanoate (CID 18955122) is dodecyl 3-hydroxybutanoate.
What is the SMILES notation for dodecyl 3-hydroxybutanoate?
The canonical SMILES for dodecyl 3-hydroxybutanoate is CCCCCCCCCCCCOC(=O)CC(C)O.
What is the InChIKey of dodecyl 3-hydroxybutanoate?
The InChIKey is VCBNCZQTXDFCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-19-16(18)14-15(2)17/h15,17H,3-14H2,1-2H3.
What are the key properties of dodecyl 3-hydroxybutanoate?
dodecyl 3-hydroxybutanoate has a molecular weight of 272.43 g/mol, XLogP of 4.22, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-hydroxybutanoate is sourced from PubChem (CID 18955122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).