(3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol

C8H18O3 — CID 11805076

IUPAC(3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol
SMILESC[C@H](O)[C@H](CCO)C(C)(C)O
InChIInChI=1S/C8H18O3/c1-6(10)7(4-5-9)8(2,3)11/h6-7,9-11H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeySWHJNLKGXFWRND-BQBZGAKWSA-N
MW162.23 g/mol
LogP0.14
Rot. Bonds4

About (3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol

(3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol (PubChem CID 11805076) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol
PubChem CID11805076
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Name(3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol
SMILESC[C@H](O)[C@H](CCO)C(C)(C)O
InChIInChI=1S/C8H18O3/c1-6(10)7(4-5-9)8(2,3)11/h6-7,9-11H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeySWHJNLKGXFWRND-BQBZGAKWSA-N
XLogP0.14
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol with MolForge

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

Launch Full Analysis

Related Compounds

5,6-dimethylheptane-1,3,4,6-tetrol
CID 91147013
3,4-ditert-butylhexane-1,6-diol
CID 174460247
4-methyl-3-sulfanylpentane-1,4-diol
CID 12674045
2,3-dimethylpentane-2,4-diol
CID 12896299
(2R,3R)-2-tert-butylbutane-1,3-diol
CID 130875364
3-(1-hydroxyethyl)-2,4-dimethylpentane-2,4-diol
CID 87799633
6-methylheptane-1,3,5,6-tetrol
CID 91355197
3-amino-4-methylpentane-1,4-diol
CID 58522169
butane-1,3-diol
CID 159666523
4,4,5-trimethylhexane-1,3-diol
CID 162719474
2-methylbutan-2-ol;3-methylbutan-1-ol
CID 159050772
(3S)-3,4,4-trimethylpentan-1-ol
CID 124507131

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol?
The IUPAC name of (3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol (CID 11805076) is (3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol.
What is the SMILES notation for (3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol?
The canonical SMILES for (3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol is C[C@H](O)[C@H](CCO)C(C)(C)O.
What is the InChIKey of (3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol?
The InChIKey is SWHJNLKGXFWRND-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H18O3/c1-6(10)7(4-5-9)8(2,3)11/h6-7,9-11H,4-5H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol?
(3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol has a molecular weight of 162.23 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol is sourced from PubChem (CID 11805076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).