(4S)-6-methylheptane-1,4-diol

C8H18O2 — CID 88522325

IUPAC(4S)-6-methylheptane-1,4-diol
SMILESCC(C)C[C@@H](O)CCCO
InChIInChI=1S/C8H18O2/c1-7(2)6-8(10)4-3-5-9/h7-10H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyMFYZEGVPIKYAGE-QMMMGPOBSA-N
MW146.23 g/mol
LogP1.17
Rot. Bonds5

About (4S)-6-methylheptane-1,4-diol

(4S)-6-methylheptane-1,4-diol (PubChem CID 88522325) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is (4S)-6-methylheptane-1,4-diol.

Molecular Properties

Compound Name(4S)-6-methylheptane-1,4-diol
PubChem CID88522325
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name(4S)-6-methylheptane-1,4-diol
SMILESCC(C)C[C@@H](O)CCCO
InChIInChI=1S/C8H18O2/c1-7(2)6-8(10)4-3-5-9/h7-10H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyMFYZEGVPIKYAGE-QMMMGPOBSA-N
XLogP1.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4S)-6-methylheptane-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

nonane-1,4,6,8-tetrol
CID 57099696
(4S)-2-methylnonan-4-ol
CID 86308805
pentadecane-1,12,14-triol
CID 90439739
17-methyloctadecane-1,11-diol
CID 91311361
2,13-dimethylpentadecan-4-ol
CID 176880167
hexadecane-1,5,7,9,13,15-hexol
CID 126747879
2-methyldec-8-yn-4-ol
CID 104810073
(5R,7S)-decane-1,5,7-triol
CID 15527708
(4R,6R)-2,8-dimethylnonane-4,6-diol
CID 15640449
6-ethyldecane-1,4-diol
CID 106677709
(2S)-4-methylpentane-1,2-diol;sulfane
CID 159079830
4-methylpentan-1-ol;titanium;dihydrate
CID 175523375

Frequently Asked Questions

What is the IUPAC name of (4S)-6-methylheptane-1,4-diol?
The IUPAC name of (4S)-6-methylheptane-1,4-diol (CID 88522325) is (4S)-6-methylheptane-1,4-diol.
What is the SMILES notation for (4S)-6-methylheptane-1,4-diol?
The canonical SMILES for (4S)-6-methylheptane-1,4-diol is CC(C)C[C@@H](O)CCCO.
What is the InChIKey of (4S)-6-methylheptane-1,4-diol?
The InChIKey is MFYZEGVPIKYAGE-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H18O2/c1-7(2)6-8(10)4-3-5-9/h7-10H,3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of (4S)-6-methylheptane-1,4-diol?
(4S)-6-methylheptane-1,4-diol has a molecular weight of 146.23 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methylheptane-1,4-diol is sourced from PubChem (CID 88522325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).