2-hydroxybutyl 3-methylbutanoate

C9H18O3 — CID 23057192

IUPAC2-hydroxybutyl 3-methylbutanoate
SMILESCCC(O)COC(=O)CC(C)C
InChIInChI=1S/C9H18O3/c1-4-8(10)6-12-9(11)5-7(2)3/h7-8,10H,4-6H2,1-3H3
InChIKeyOGBIVFJBEGBQBJ-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.35
Rot. Bonds5

About 2-hydroxybutyl 3-methylbutanoate

2-hydroxybutyl 3-methylbutanoate (PubChem CID 23057192) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-hydroxybutyl 3-methylbutanoate.

Molecular Properties

Compound Name2-hydroxybutyl 3-methylbutanoate
PubChem CID23057192
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name2-hydroxybutyl 3-methylbutanoate
SMILESCCC(O)COC(=O)CC(C)C
InChIInChI=1S/C9H18O3/c1-4-8(10)6-12-9(11)5-7(2)3/h7-8,10H,4-6H2,1-3H3
InChIKeyOGBIVFJBEGBQBJ-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis(2-hydroxybutyl) propanedioate
CID 90337144
bis(2-hydroxybutyl) hexanedioate
CID 54127903
[(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium
CID 140587514
2-(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate
CID 58301431
2-hydroxybutyl 3-decylpentadecanoate
CID 87784521
2-hydroxybutyl dodecanoate
CID 22965532
2-hydroxybutyl 2-[3,5-bis[2-(2-hydroxybutoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
CID 156627271
2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate
CID 18724217
2-hydroxybutyl N-(2,8-dimethyl-6-oxononan-4-yl)carbamate
CID 160618307
3-methylbutanoyl 2-methylbutanoate
CID 87157626
(2-hydroxy-3-propanoyloxypropyl) 2-methylbutanoate
CID 91017157
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl 3-methylbutanoate?
The IUPAC name of 2-hydroxybutyl 3-methylbutanoate (CID 23057192) is 2-hydroxybutyl 3-methylbutanoate.
What is the SMILES notation for 2-hydroxybutyl 3-methylbutanoate?
The canonical SMILES for 2-hydroxybutyl 3-methylbutanoate is CCC(O)COC(=O)CC(C)C.
What is the InChIKey of 2-hydroxybutyl 3-methylbutanoate?
The InChIKey is OGBIVFJBEGBQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-8(10)6-12-9(11)5-7(2)3/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 2-hydroxybutyl 3-methylbutanoate?
2-hydroxybutyl 3-methylbutanoate has a molecular weight of 174.24 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl 3-methylbutanoate is sourced from PubChem (CID 23057192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).