2-hydroxybutyl dodecanoate

C16H32O3 — CID 22965532

IUPAC2-hydroxybutyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(O)CC
InChIInChI=1S/C16H32O3/c1-3-5-6-7-8-9-10-11-12-13-16(18)19-14-15(17)4-2/h15,17H,3-14H2,1-2H3
InChIKeyOVFAVSHTEIQRPQ-UHFFFAOYSA-N
MW272.43 g/mol
LogP4.22
Rot. Bonds13

About 2-hydroxybutyl dodecanoate

2-hydroxybutyl dodecanoate (PubChem CID 22965532) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is 2-hydroxybutyl dodecanoate.

Molecular Properties

Compound Name2-hydroxybutyl dodecanoate
PubChem CID22965532
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Name2-hydroxybutyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(O)CC
InChIInChI=1S/C16H32O3/c1-3-5-6-7-8-9-10-11-12-13-16(18)19-14-15(17)4-2/h15,17H,3-14H2,1-2H3
InChIKeyOVFAVSHTEIQRPQ-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

[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392
bis(2-hydroxybutyl) hexanedioate
CID 54127903
2-hydroxypentyl heptanoate
CID 19808030

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl dodecanoate?
The IUPAC name of 2-hydroxybutyl dodecanoate (CID 22965532) is 2-hydroxybutyl dodecanoate.
What is the SMILES notation for 2-hydroxybutyl dodecanoate?
The canonical SMILES for 2-hydroxybutyl dodecanoate is CCCCCCCCCCCC(=O)OCC(O)CC.
What is the InChIKey of 2-hydroxybutyl dodecanoate?
The InChIKey is OVFAVSHTEIQRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-3-5-6-7-8-9-10-11-12-13-16(18)19-14-15(17)4-2/h15,17H,3-14H2,1-2H3.
What are the key properties of 2-hydroxybutyl dodecanoate?
2-hydroxybutyl dodecanoate 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 2-hydroxybutyl dodecanoate is sourced from PubChem (CID 22965532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).