(2S)-2-butoxy-3-methylbutanoic acid

C9H18O3 — CID 88938476

IUPAC(2S)-2-butoxy-3-methylbutanoic acid
SMILESCCCCO[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H18O3/c1-4-5-6-12-8(7(2)3)9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)/t8-/m0/s1
InChIKeyQHEVIKYQDQBOAE-QMMMGPOBSA-N
MW174.24 g/mol
LogP1.91
Rot. Bonds6

About (2S)-2-butoxy-3-methylbutanoic acid

(2S)-2-butoxy-3-methylbutanoic acid (PubChem CID 88938476) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (2S)-2-butoxy-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-butoxy-3-methylbutanoic acid
PubChem CID88938476
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(2S)-2-butoxy-3-methylbutanoic acid
SMILESCCCCO[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H18O3/c1-4-5-6-12-8(7(2)3)9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)/t8-/m0/s1
InChIKeyQHEVIKYQDQBOAE-QMMMGPOBSA-N
XLogP1.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-3-hydroxybutanoic acid
CID 57027353
2-butoxy-3,5-dihydroxyhexanoic acid
CID 88610477
2-(3-methoxypropoxy)-3-methylbutanoic acid
CID 60918161
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
butyl 2-butoxy-3-hydroxybutanoate
CID 87978706
(2S)-2-heptoxypropanoic acid
CID 22301798
3-methyl-2-octoxybutanehydrazide
CID 55213016
4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid
CID 87513837
(2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid
CID 141133429
2-acetyl-4,4-dibutoxy-3-oxobutanoic acid
CID 150375391
S-[(1S)-1-butoxyethyl] ethanethioate
CID 129365643
2-butoxy-5-hydroxy-3-oxohexanoic acid
CID 88610478

Frequently Asked Questions

What is the IUPAC name of (2S)-2-butoxy-3-methylbutanoic acid?
The IUPAC name of (2S)-2-butoxy-3-methylbutanoic acid (CID 88938476) is (2S)-2-butoxy-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-butoxy-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-butoxy-3-methylbutanoic acid is CCCCO[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-butoxy-3-methylbutanoic acid?
The InChIKey is QHEVIKYQDQBOAE-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-5-6-12-8(7(2)3)9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)/t8-/m0/s1.
What are the key properties of (2S)-2-butoxy-3-methylbutanoic acid?
(2S)-2-butoxy-3-methylbutanoic acid has a molecular weight of 174.24 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butoxy-3-methylbutanoic acid is sourced from PubChem (CID 88938476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).