5-methylhepta-1,5-diene-3,4-diol

C8H14O2 — CID 54034277

IUPAC5-methylhepta-1,5-diene-3,4-diol
SMILESC=CC(O)C(O)C(C)=CC
InChIInChI=1S/C8H14O2/c1-4-6(3)8(10)7(9)5-2/h4-5,7-10H,2H2,1,3H3
InChIKeyLHUPNIXYJYPMBF-UHFFFAOYSA-N
MW142.20 g/mol
LogP0.86
Rot. Bonds3

About 5-methylhepta-1,5-diene-3,4-diol

5-methylhepta-1,5-diene-3,4-diol (PubChem CID 54034277) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 5-methylhepta-1,5-diene-3,4-diol.

Molecular Properties

Compound Name5-methylhepta-1,5-diene-3,4-diol
PubChem CID54034277
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name5-methylhepta-1,5-diene-3,4-diol
SMILESC=CC(O)C(O)C(C)=CC
InChIInChI=1S/C8H14O2/c1-4-6(3)8(10)7(9)5-2/h4-5,7-10H,2H2,1,3H3
InChIKeyLHUPNIXYJYPMBF-UHFFFAOYSA-N
XLogP0.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylhepta-1,5-diene-3,4-diol?
The IUPAC name of 5-methylhepta-1,5-diene-3,4-diol (CID 54034277) is 5-methylhepta-1,5-diene-3,4-diol.
What is the SMILES notation for 5-methylhepta-1,5-diene-3,4-diol?
The canonical SMILES for 5-methylhepta-1,5-diene-3,4-diol is C=CC(O)C(O)C(C)=CC.
What is the InChIKey of 5-methylhepta-1,5-diene-3,4-diol?
The InChIKey is LHUPNIXYJYPMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-6(3)8(10)7(9)5-2/h4-5,7-10H,2H2,1,3H3.
What are the key properties of 5-methylhepta-1,5-diene-3,4-diol?
5-methylhepta-1,5-diene-3,4-diol has a molecular weight of 142.20 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhepta-1,5-diene-3,4-diol is sourced from PubChem (CID 54034277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).