3-methylhexa-1,3-dien-1-ol

C7H12O — CID 154284508

IUPAC3-methylhexa-1,3-dien-1-ol
SMILESCCC=C(C)C=CO
InChIInChI=1S/C7H12O/c1-3-4-7(2)5-6-8/h4-6,8H,3H2,1-2H3
InChIKeyJOZCPRDJEPQIHK-UHFFFAOYSA-N
MW112.17 g/mol
LogP2.41
Rot. Bonds2

About 3-methylhexa-1,3-dien-1-ol

3-methylhexa-1,3-dien-1-ol (PubChem CID 154284508) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 3-methylhexa-1,3-dien-1-ol.

Molecular Properties

Compound Name3-methylhexa-1,3-dien-1-ol
PubChem CID154284508
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name3-methylhexa-1,3-dien-1-ol
SMILESCCC=C(C)C=CO
InChIInChI=1S/C7H12O/c1-3-4-7(2)5-6-8/h4-6,8H,3H2,1-2H3
InChIKeyJOZCPRDJEPQIHK-UHFFFAOYSA-N
XLogP2.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylhexa-1,3-dien-1-ol?
The IUPAC name of 3-methylhexa-1,3-dien-1-ol (CID 154284508) is 3-methylhexa-1,3-dien-1-ol.
What is the SMILES notation for 3-methylhexa-1,3-dien-1-ol?
The canonical SMILES for 3-methylhexa-1,3-dien-1-ol is CCC=C(C)C=CO.
What is the InChIKey of 3-methylhexa-1,3-dien-1-ol?
The InChIKey is JOZCPRDJEPQIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-3-4-7(2)5-6-8/h4-6,8H,3H2,1-2H3.
What are the key properties of 3-methylhexa-1,3-dien-1-ol?
3-methylhexa-1,3-dien-1-ol has a molecular weight of 112.17 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexa-1,3-dien-1-ol is sourced from PubChem (CID 154284508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).