(2S)-2-butyl-3-methylbutane-1,3-diol

C9H20O2 — CID 139881591

IUPAC(2S)-2-butyl-3-methylbutane-1,3-diol
SMILESCCCC[C@@H](CO)C(C)(C)O
InChIInChI=1S/C9H20O2/c1-4-5-6-8(7-10)9(2,3)11/h8,10-11H,4-7H2,1-3H3/t8-/m0/s1
InChIKeySKEQXYZMMIHWEF-QMMMGPOBSA-N
MW160.26 g/mol
LogP1.56
Rot. Bonds5

About (2S)-2-butyl-3-methylbutane-1,3-diol

(2S)-2-butyl-3-methylbutane-1,3-diol (PubChem CID 139881591) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is (2S)-2-butyl-3-methylbutane-1,3-diol.

Molecular Properties

Compound Name(2S)-2-butyl-3-methylbutane-1,3-diol
PubChem CID139881591
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name(2S)-2-butyl-3-methylbutane-1,3-diol
SMILESCCCC[C@@H](CO)C(C)(C)O
InChIInChI=1S/C9H20O2/c1-4-5-6-8(7-10)9(2,3)11/h8,10-11H,4-7H2,1-3H3/t8-/m0/s1
InChIKeySKEQXYZMMIHWEF-QMMMGPOBSA-N
XLogP1.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-hexyl-3-methylbutane-1,3-diol
CID 174875016
3-ethyl-2-methylundecan-2-ol
CID 91236413
2-methylhexan-1-ol
CID 159157237
3-ethyl-2,2-dimethylheptane
CID 20686447
(2R)-3-hexyl-2-methyldecane-1,2-diol
CID 135254378
4-hexyl-2-methyl-3-propan-2-yldodecan-3-ol
CID 170161295
4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol
CID 150620185
10-butyl-9-octyloctadecan-9-ol
CID 91405283
5,6-dibutyldodecan-5-ol
CID 91807952
16-butyl-15-tetradecylhentriacontan-15-ol
CID 175499953
6-tert-butylundecane
CID 90714582
2-(2-fluoropropan-2-yl)pentan-1-ol
CID 84763082

Frequently Asked Questions

What is the IUPAC name of (2S)-2-butyl-3-methylbutane-1,3-diol?
The IUPAC name of (2S)-2-butyl-3-methylbutane-1,3-diol (CID 139881591) is (2S)-2-butyl-3-methylbutane-1,3-diol.
What is the SMILES notation for (2S)-2-butyl-3-methylbutane-1,3-diol?
The canonical SMILES for (2S)-2-butyl-3-methylbutane-1,3-diol is CCCC[C@@H](CO)C(C)(C)O.
What is the InChIKey of (2S)-2-butyl-3-methylbutane-1,3-diol?
The InChIKey is SKEQXYZMMIHWEF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H20O2/c1-4-5-6-8(7-10)9(2,3)11/h8,10-11H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of (2S)-2-butyl-3-methylbutane-1,3-diol?
(2S)-2-butyl-3-methylbutane-1,3-diol has a molecular weight of 160.26 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butyl-3-methylbutane-1,3-diol is sourced from PubChem (CID 139881591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).