(2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol

C9H18O2 — CID 100972297

IUPAC(2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol
SMILESC=C[C@H](C)[C@H](O)[C@H](C)[C@@H](C)O
InChIInChI=1S/C9H18O2/c1-5-6(2)9(11)7(3)8(4)10/h5-11H,1H2,2-4H3/t6-,7+,8+,9-/m0/s1
InChIKeyPKBWVERHAPBFGC-KDXUFGMBSA-N
MW158.24 g/mol
LogP1.19
Rot. Bonds4

About (2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol

(2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol (PubChem CID 100972297) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol
PubChem CID100972297
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol
SMILESC=C[C@H](C)[C@H](O)[C@H](C)[C@@H](C)O
InChIInChI=1S/C9H18O2/c1-5-6(2)9(11)7(3)8(4)10/h5-11H,1H2,2-4H3/t6-,7+,8+,9-/m0/s1
InChIKeyPKBWVERHAPBFGC-KDXUFGMBSA-N
XLogP1.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S)-3,5-dimethylhept-6-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

(3R,4R,5S)-3,5-dimethylhept-1-en-4-ol
CID 12703990
3,4-dimethylhexa-1,5-diene
CID 521244
7-iodo-3,5-dimethylhept-1-en-4-ol
CID 18921061
(3S,4R)-2,2,4-trimethylhex-5-en-3-ol
CID 11182665
buta-1,3-diene;butane-2,3-diol;but-3-en-2-ol
CID 157123316
(3R,4S,5R)-3,5-dimethyltridec-1-en-4-ol
CID 24854557
(2R,3R,4S,5S,6S)-1-(benzenesulfonyl)-2,4,6-trimethyloct-7-ene-3,5-diol
CID 130360522
3-methylhept-6-ene-2,4-diol
CID 66895376
(2S,3R)-3-aminopent-4-en-2-ol
CID 131375579
(3R,4R)-3-methylhept-1-en-5-yn-4-ol
CID 13296357
3,4,5,6-tetramethylocta-1,6-diene
CID 54426147
(2R,3S)-3-methoxypent-4-en-2-ol
CID 12755461

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol?
The IUPAC name of (2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol (CID 100972297) is (2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol is C=C[C@H](C)[C@H](O)[C@H](C)[C@@H](C)O.
What is the InChIKey of (2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol?
The InChIKey is PKBWVERHAPBFGC-KDXUFGMBSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-6(2)9(11)7(3)8(4)10/h5-11H,1H2,2-4H3/t6-,7+,8+,9-/m0/s1.
What are the key properties of (2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol?
(2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol has a molecular weight of 158.24 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol is sourced from PubChem (CID 100972297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).