2-methylhepta-1,6-dien-3-ol

C8H14O — CID 5106598

IUPAC2-methylhepta-1,6-dien-3-ol
SMILESC=CCCC(O)C(=C)C
InChIInChI=1S/C8H14O/c1-4-5-6-8(9)7(2)3/h4,8-9H,1-2,5-6H2,3H3
InChIKeyVKURWVPYTJSREG-UHFFFAOYSA-N
MW126.20 g/mol
LogP1.89
Rot. Bonds4

About 2-methylhepta-1,6-dien-3-ol

2-methylhepta-1,6-dien-3-ol (PubChem CID 5106598) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 2-methylhepta-1,6-dien-3-ol.

Molecular Properties

Compound Name2-methylhepta-1,6-dien-3-ol
PubChem CID5106598
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name2-methylhepta-1,6-dien-3-ol
SMILESC=CCCC(O)C(=C)C
InChIInChI=1S/C8H14O/c1-4-5-6-8(9)7(2)3/h4,8-9H,1-2,5-6H2,3H3
InChIKeyVKURWVPYTJSREG-UHFFFAOYSA-N
XLogP1.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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 2-methylhepta-1,6-dien-3-ol?
The IUPAC name of 2-methylhepta-1,6-dien-3-ol (CID 5106598) is 2-methylhepta-1,6-dien-3-ol.
What is the SMILES notation for 2-methylhepta-1,6-dien-3-ol?
The canonical SMILES for 2-methylhepta-1,6-dien-3-ol is C=CCCC(O)C(=C)C.
What is the InChIKey of 2-methylhepta-1,6-dien-3-ol?
The InChIKey is VKURWVPYTJSREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-4-5-6-8(9)7(2)3/h4,8-9H,1-2,5-6H2,3H3.
What are the key properties of 2-methylhepta-1,6-dien-3-ol?
2-methylhepta-1,6-dien-3-ol has a molecular weight of 126.20 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhepta-1,6-dien-3-ol is sourced from PubChem (CID 5106598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).