3-methylbutyl 2-hydroxybutanoate

C9H18O3 — CID 14923813

IUPAC3-methylbutyl 2-hydroxybutanoate
SMILESCCC(O)C(=O)OCCC(C)C
InChIInChI=1S/C9H18O3/c1-4-8(10)9(11)12-6-5-7(2)3/h7-8,10H,4-6H2,1-3H3
InChIKeyBVKWAKVSGKSKIX-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.35
Rot. Bonds5

About 3-methylbutyl 2-hydroxybutanoate

3-methylbutyl 2-hydroxybutanoate (PubChem CID 14923813) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-methylbutyl 2-hydroxybutanoate.

Molecular Properties

Compound Name3-methylbutyl 2-hydroxybutanoate
PubChem CID14923813
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3-methylbutyl 2-hydroxybutanoate
SMILESCCC(O)C(=O)OCCC(C)C
InChIInChI=1S/C9H18O3/c1-4-8(10)9(11)12-6-5-7(2)3/h7-8,10H,4-6H2,1-3H3
InChIKeyBVKWAKVSGKSKIX-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(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
3-methylbutyl 2,3-dihydroxypropanoate
CID 87068414
CID 175808043
CID 175808043
3-methylbutyl (2S)-2-amino-3-methylpentanoate
CID 61279066
ethyl 2-hydroxybutanoate
CID 521365
(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid
CID 141434844
3-methylbutyl 3-methyl-2-sulfanylbutanoate
CID 107018436
bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate
CID 174863157
3-methylbutyl 2,3,4-trimethylpentanoate
CID 118374858
1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate
CID 54187817
3-methylbutyl acetate;oxophosphanium
CID 159706016
bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-hydroxybutanoate?
The IUPAC name of 3-methylbutyl 2-hydroxybutanoate (CID 14923813) is 3-methylbutyl 2-hydroxybutanoate.
What is the SMILES notation for 3-methylbutyl 2-hydroxybutanoate?
The canonical SMILES for 3-methylbutyl 2-hydroxybutanoate is CCC(O)C(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 2-hydroxybutanoate?
The InChIKey is BVKWAKVSGKSKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-8(10)9(11)12-6-5-7(2)3/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 3-methylbutyl 2-hydroxybutanoate?
3-methylbutyl 2-hydroxybutanoate 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 3-methylbutyl 2-hydroxybutanoate is sourced from PubChem (CID 14923813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).