(3S)-3-(2-methylbutoxy)butan-1-ol

C9H20O2 — CID 87892017

IUPAC(3S)-3-(2-methylbutoxy)butan-1-ol
SMILESCCC(C)CO[C@@H](C)CCO
InChIInChI=1S/C9H20O2/c1-4-8(2)7-11-9(3)5-6-10/h8-10H,4-7H2,1-3H3/t8?,9-/m0/s1
InChIKeyTWJPPCCKZBBGSO-GKAPJAKFSA-N
MW160.26 g/mol
LogP1.82
Rot. Bonds6

About (3S)-3-(2-methylbutoxy)butan-1-ol

(3S)-3-(2-methylbutoxy)butan-1-ol (PubChem CID 87892017) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is (3S)-3-(2-methylbutoxy)butan-1-ol.

Molecular Properties

Compound Name(3S)-3-(2-methylbutoxy)butan-1-ol
PubChem CID87892017
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name(3S)-3-(2-methylbutoxy)butan-1-ol
SMILESCCC(C)CO[C@@H](C)CCO
InChIInChI=1S/C9H20O2/c1-4-8(2)7-11-9(3)5-6-10/h8-10H,4-7H2,1-3H3/t8?,9-/m0/s1
InChIKeyTWJPPCCKZBBGSO-GKAPJAKFSA-N
XLogP1.82
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-(2-methylbutoxy)butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylbutoxy)butan-1-ol?
The IUPAC name of (3S)-3-(2-methylbutoxy)butan-1-ol (CID 87892017) is (3S)-3-(2-methylbutoxy)butan-1-ol.
What is the SMILES notation for (3S)-3-(2-methylbutoxy)butan-1-ol?
The canonical SMILES for (3S)-3-(2-methylbutoxy)butan-1-ol is CCC(C)CO[C@@H](C)CCO.
What is the InChIKey of (3S)-3-(2-methylbutoxy)butan-1-ol?
The InChIKey is TWJPPCCKZBBGSO-GKAPJAKFSA-N. The full InChI is InChI=1S/C9H20O2/c1-4-8(2)7-11-9(3)5-6-10/h8-10H,4-7H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of (3S)-3-(2-methylbutoxy)butan-1-ol?
(3S)-3-(2-methylbutoxy)butan-1-ol has a molecular weight of 160.26 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylbutoxy)butan-1-ol is sourced from PubChem (CID 87892017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).