3,6-dimethylhept-3-en-1-ol

C9H18O — CID 54436762

IUPAC3,6-dimethylhept-3-en-1-ol
SMILESCC(=CCC(C)C)CCO
InChIInChI=1S/C9H18O/c1-8(2)4-5-9(3)6-7-10/h5,8,10H,4,6-7H2,1-3H3
InChIKeyWLGUOMPETNGYRA-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.36
Rot. Bonds4

About 3,6-dimethylhept-3-en-1-ol

3,6-dimethylhept-3-en-1-ol (PubChem CID 54436762) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 3,6-dimethylhept-3-en-1-ol.

Molecular Properties

Compound Name3,6-dimethylhept-3-en-1-ol
PubChem CID54436762
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name3,6-dimethylhept-3-en-1-ol
SMILESCC(=CCC(C)C)CCO
InChIInChI=1S/C9H18O/c1-8(2)4-5-9(3)6-7-10/h5,8,10H,4,6-7H2,1-3H3
InChIKeyWLGUOMPETNGYRA-UHFFFAOYSA-N
XLogP2.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.36
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 3,6-dimethylhept-3-en-1-ol?
The IUPAC name of 3,6-dimethylhept-3-en-1-ol (CID 54436762) is 3,6-dimethylhept-3-en-1-ol.
What is the SMILES notation for 3,6-dimethylhept-3-en-1-ol?
The canonical SMILES for 3,6-dimethylhept-3-en-1-ol is CC(=CCC(C)C)CCO.
What is the InChIKey of 3,6-dimethylhept-3-en-1-ol?
The InChIKey is WLGUOMPETNGYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-8(2)4-5-9(3)6-7-10/h5,8,10H,4,6-7H2,1-3H3.
What are the key properties of 3,6-dimethylhept-3-en-1-ol?
3,6-dimethylhept-3-en-1-ol has a molecular weight of 142.24 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylhept-3-en-1-ol is sourced from PubChem (CID 54436762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).