(E,3S,4R)-2,3-dimethylhept-5-ene-2,4-diol

C9H18O2 — CID 10374694

IUPAC(E,3S,4R)-2,3-dimethylhept-5-ene-2,4-diol
SMILESC/C=C/[C@@H](O)[C@H](C)C(C)(C)O
InChIInChI=1S/C9H18O2/c1-5-6-8(10)7(2)9(3,4)11/h5-8,10-11H,1-4H3/b6-5+/t7-,8+/m0/s1
InChIKeyTYYJZMXHCABLCL-LXBADBFVSA-N
MW158.24 g/mol
LogP1.33
Rot. Bonds3

About (E,3S,4R)-2,3-dimethylhept-5-ene-2,4-diol

(E,3S,4R)-2,3-dimethylhept-5-ene-2,4-diol (PubChem CID 10374694) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (E,3S,4R)-2,3-dimethylhept-5-ene-2,4-diol.

Molecular Properties

Compound Name(E,3S,4R)-2,3-dimethylhept-5-ene-2,4-diol
PubChem CID10374694
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(E,3S,4R)-2,3-dimethylhept-5-ene-2,4-diol
SMILESC/C=C/[C@@H](O)[C@H](C)C(C)(C)O
InChIInChI=1S/C9H18O2/c1-5-6-8(10)7(2)9(3,4)11/h5-8,10-11H,1-4H3/b6-5+/t7-,8+/m0/s1
InChIKeyTYYJZMXHCABLCL-LXBADBFVSA-N
XLogP1.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,3S,4R)-2,3-dimethylhept-5-ene-2,4-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

Cembra-2,7,11-triene-4,6-diol
CID 11109567
(6E)-8-Hydroxylinalool
CID 5280678
Npc213918
CID 5352452
(1S,2E,4R,6R,7E,11E)-2,7,11-Cembratriene-4,6-Diol
CID 10946717
(1R,3R,4E,7S,8E,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol
CID 21728622
(1S,2E,4S,6R,7E,11E)-2,7,11-cembratriene-4,6-diol
CID 6438508
(+)-beta-Cembratrienediol
CID 6440192
4,8,13-Duvatriene-1,3-diol
CID 6436665
(3Z)-5-(1,1-Dimethylethyl)-3-octene-2,5-diol
CID 87676620
(4Z,8E,13E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol
CID 20839119
6-Methylhept-2-en-4-ol
CID 6506618
S-Rhynchophorol
CID 11105387

Frequently Asked Questions

What is the IUPAC name of (E,3S,4R)-2,3-dimethylhept-5-ene-2,4-diol?
The IUPAC name of (E,3S,4R)-2,3-dimethylhept-5-ene-2,4-diol (CID 10374694) is (E,3S,4R)-2,3-dimethylhept-5-ene-2,4-diol.
What is the SMILES notation for (E,3S,4R)-2,3-dimethylhept-5-ene-2,4-diol?
The canonical SMILES for (E,3S,4R)-2,3-dimethylhept-5-ene-2,4-diol is C/C=C/[C@@H](O)[C@H](C)C(C)(C)O.
What is the InChIKey of (E,3S,4R)-2,3-dimethylhept-5-ene-2,4-diol?
The InChIKey is TYYJZMXHCABLCL-LXBADBFVSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-6-8(10)7(2)9(3,4)11/h5-8,10-11H,1-4H3/b6-5+/t7-,8+/m0/s1.
What are the key properties of (E,3S,4R)-2,3-dimethylhept-5-ene-2,4-diol?
(E,3S,4R)-2,3-dimethylhept-5-ene-2,4-diol has a molecular weight of 158.24 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4R)-2,3-dimethylhept-5-ene-2,4-diol is sourced from PubChem (CID 10374694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).