2,5-dimethylhepta-1,5-diene-3,4-diol

C9H16O2 — CID 559107

IUPAC2,5-dimethylhepta-1,5-diene-3,4-diol
SMILESC=C(C)C(O)C(O)C(C)=CC
InChIInChI=1S/C9H16O2/c1-5-7(4)9(11)8(10)6(2)3/h5,8-11H,2H2,1,3-4H3
InChIKeyICLPTTARVKZAKL-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.25
Rot. Bonds3

About 2,5-dimethylhepta-1,5-diene-3,4-diol

2,5-dimethylhepta-1,5-diene-3,4-diol (PubChem CID 559107) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2,5-dimethylhepta-1,5-diene-3,4-diol.

Molecular Properties

Compound Name2,5-dimethylhepta-1,5-diene-3,4-diol
PubChem CID559107
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2,5-dimethylhepta-1,5-diene-3,4-diol
SMILESC=C(C)C(O)C(O)C(C)=CC
InChIInChI=1S/C9H16O2/c1-5-7(4)9(11)8(10)6(2)3/h5,8-11H,2H2,1,3-4H3
InChIKeyICLPTTARVKZAKL-UHFFFAOYSA-N
XLogP1.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.25
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 2,5-dimethylhepta-1,5-diene-3,4-diol?
The IUPAC name of 2,5-dimethylhepta-1,5-diene-3,4-diol (CID 559107) is 2,5-dimethylhepta-1,5-diene-3,4-diol.
What is the SMILES notation for 2,5-dimethylhepta-1,5-diene-3,4-diol?
The canonical SMILES for 2,5-dimethylhepta-1,5-diene-3,4-diol is C=C(C)C(O)C(O)C(C)=CC.
What is the InChIKey of 2,5-dimethylhepta-1,5-diene-3,4-diol?
The InChIKey is ICLPTTARVKZAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-7(4)9(11)8(10)6(2)3/h5,8-11H,2H2,1,3-4H3.
What are the key properties of 2,5-dimethylhepta-1,5-diene-3,4-diol?
2,5-dimethylhepta-1,5-diene-3,4-diol has a molecular weight of 156.22 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhepta-1,5-diene-3,4-diol is sourced from PubChem (CID 559107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).