4,4,5-trimethylhex-5-ene-1,2-diol

C9H18O2 — CID 141238036

IUPAC4,4,5-trimethylhex-5-ene-1,2-diol
SMILESC=C(C)C(C)(C)CC(O)CO
InChIInChI=1S/C9H18O2/c1-7(2)9(3,4)5-8(11)6-10/h8,10-11H,1,5-6H2,2-4H3
InChIKeyGWJWXCUSFJMSGI-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.33
Rot. Bonds4

About 4,4,5-trimethylhex-5-ene-1,2-diol

4,4,5-trimethylhex-5-ene-1,2-diol (PubChem CID 141238036) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 4,4,5-trimethylhex-5-ene-1,2-diol.

Molecular Properties

Compound Name4,4,5-trimethylhex-5-ene-1,2-diol
PubChem CID141238036
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name4,4,5-trimethylhex-5-ene-1,2-diol
SMILESC=C(C)C(C)(C)CC(O)CO
InChIInChI=1S/C9H18O2/c1-7(2)9(3,4)5-8(11)6-10/h8,10-11H,1,5-6H2,2-4H3
InChIKeyGWJWXCUSFJMSGI-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3,7-dimethyloct-6-ene-1,2-diol
CID 10241264
(2S,3S)-3,7-dimethyloct-6-ene-1,2-diol
CID 11095092
(4S)-2,3,3-trimethylnon-1-en-4-ol
CID 146265560
2,6-Dimethylhept-6-ene-2,3-diol
CID 71332386
4,4,5-Trimethylhex-5-en-1-ol
CID 10103486
(2R,3S)-3,7-dimethyloct-6-ene-1,2-diol
CID 11019335
(2R,3R)-3,7-dimethyloct-6-ene-1,2-diol
CID 11105827
(2S,3R,4S)-2-prop-1-en-2-ylpentane-1,3,4-triol
CID 11816010
4-Methyl-3-methylidenehexane-1,2-diol
CID 12022119
4,4-Dimethyl-3-methylidenepentane-1,2-diol
CID 12022120
(3R)-2,6-dimethylhept-6-ene-2,3-diol
CID 15936668
(2S,3S)-3-methylhept-6-ene-1,2-diol
CID 102243304

Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethylhex-5-ene-1,2-diol?
The IUPAC name of 4,4,5-trimethylhex-5-ene-1,2-diol (CID 141238036) is 4,4,5-trimethylhex-5-ene-1,2-diol.
What is the SMILES notation for 4,4,5-trimethylhex-5-ene-1,2-diol?
The canonical SMILES for 4,4,5-trimethylhex-5-ene-1,2-diol is C=C(C)C(C)(C)CC(O)CO.
What is the InChIKey of 4,4,5-trimethylhex-5-ene-1,2-diol?
The InChIKey is GWJWXCUSFJMSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-7(2)9(3,4)5-8(11)6-10/h8,10-11H,1,5-6H2,2-4H3.
What are the key properties of 4,4,5-trimethylhex-5-ene-1,2-diol?
4,4,5-trimethylhex-5-ene-1,2-diol has a molecular weight of 158.24 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethylhex-5-ene-1,2-diol is sourced from PubChem (CID 141238036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).