4-methylhexa-2,4-diene-1,2-diol

C7H12O2 — CID 174371366

IUPAC4-methylhexa-2,4-diene-1,2-diol
SMILESCC=C(C)C=C(O)CO
InChIInChI=1S/C7H12O2/c1-3-6(2)4-7(9)5-8/h3-4,8-9H,5H2,1-2H3
InChIKeyFUFOIYJCLRJSLE-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.39
Rot. Bonds2

About 4-methylhexa-2,4-diene-1,2-diol

4-methylhexa-2,4-diene-1,2-diol (PubChem CID 174371366) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 4-methylhexa-2,4-diene-1,2-diol.

Molecular Properties

Compound Name4-methylhexa-2,4-diene-1,2-diol
PubChem CID174371366
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name4-methylhexa-2,4-diene-1,2-diol
SMILESCC=C(C)C=C(O)CO
InChIInChI=1S/C7H12O2/c1-3-6(2)4-7(9)5-8/h3-4,8-9H,5H2,1-2H3
InChIKeyFUFOIYJCLRJSLE-UHFFFAOYSA-N
XLogP1.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-4-methylidenehex-2-ene-1,2-diol
CID 88543439
octa-2,6-diene-1,2-diol
CID 174828973
(2E,4E)-2-fluoro-4-methylhexa-2,4-diene
CID 143698072
(2Z,4Z)-4-methylhexa-2,4-dien-2-amine
CID 126728104
2-bromo-4-methylhexa-2,4-diene
CID 76702782
(2Z,4Z,6Z)-3,4,6-trimethylocta-2,4,6-triene
CID 142039521
(3Z,5Z)-3-ethyl-5-methylhepta-1,3,5-trien-2-ol
CID 142260565
(4Z,6E)-3,5-dimethylocta-2,4,6-triene
CID 144536479
4,6-dimethylocta-1,4,6-triene
CID 123877249
2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene
CID 91175342
5-methylhepta-3,5-dien-3-ylbenzene
CID 123274191
ethane;[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethanol
CID 142246390

Frequently Asked Questions

What is the IUPAC name of 4-methylhexa-2,4-diene-1,2-diol?
The IUPAC name of 4-methylhexa-2,4-diene-1,2-diol (CID 174371366) is 4-methylhexa-2,4-diene-1,2-diol.
What is the SMILES notation for 4-methylhexa-2,4-diene-1,2-diol?
The canonical SMILES for 4-methylhexa-2,4-diene-1,2-diol is CC=C(C)C=C(O)CO.
What is the InChIKey of 4-methylhexa-2,4-diene-1,2-diol?
The InChIKey is FUFOIYJCLRJSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-6(2)4-7(9)5-8/h3-4,8-9H,5H2,1-2H3.
What are the key properties of 4-methylhexa-2,4-diene-1,2-diol?
4-methylhexa-2,4-diene-1,2-diol has a molecular weight of 128.17 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhexa-2,4-diene-1,2-diol is sourced from PubChem (CID 174371366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).