3-methylhepta-2,5-dien-4-ol

C8H14O — CID 130124822

IUPAC3-methylhepta-2,5-dien-4-ol
SMILESCC=CC(O)C(C)=CC
InChIInChI=1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4-6,8-9H,1-3H3
InChIKeyVDDMHVVWDJSATF-UHFFFAOYSA-N
MW126.20 g/mol
LogP1.89
Rot. Bonds2

About 3-methylhepta-2,5-dien-4-ol

3-methylhepta-2,5-dien-4-ol (PubChem CID 130124822) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 3-methylhepta-2,5-dien-4-ol.

Molecular Properties

Compound Name3-methylhepta-2,5-dien-4-ol
PubChem CID130124822
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name3-methylhepta-2,5-dien-4-ol
SMILESCC=CC(O)C(C)=CC
InChIInChI=1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4-6,8-9H,1-3H3
InChIKeyVDDMHVVWDJSATF-UHFFFAOYSA-N
XLogP1.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-methylhepta-2,5-dien-4-ol?
The IUPAC name of 3-methylhepta-2,5-dien-4-ol (CID 130124822) is 3-methylhepta-2,5-dien-4-ol.
What is the SMILES notation for 3-methylhepta-2,5-dien-4-ol?
The canonical SMILES for 3-methylhepta-2,5-dien-4-ol is CC=CC(O)C(C)=CC.
What is the InChIKey of 3-methylhepta-2,5-dien-4-ol?
The InChIKey is VDDMHVVWDJSATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4-6,8-9H,1-3H3.
What are the key properties of 3-methylhepta-2,5-dien-4-ol?
3-methylhepta-2,5-dien-4-ol has a molecular weight of 126.20 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhepta-2,5-dien-4-ol is sourced from PubChem (CID 130124822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).