3-ethenyl-3,4,4-trimethylhept-6-en-1-ol

C12H22O — CID 71733402

IUPAC3-ethenyl-3,4,4-trimethylhept-6-en-1-ol
SMILESC=CCC(C)(C)C(C)(C=C)CCO
InChIInChI=1S/C12H22O/c1-6-8-11(3,4)12(5,7-2)9-10-13/h6-7,13H,1-2,8-10H2,3-5H3
InChIKeyVEZNDBFJGMYRMJ-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.16
Rot. Bonds6

About 3-ethenyl-3,4,4-trimethylhept-6-en-1-ol

3-ethenyl-3,4,4-trimethylhept-6-en-1-ol (PubChem CID 71733402) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 3-ethenyl-3,4,4-trimethylhept-6-en-1-ol.

Molecular Properties

Compound Name3-ethenyl-3,4,4-trimethylhept-6-en-1-ol
PubChem CID71733402
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name3-ethenyl-3,4,4-trimethylhept-6-en-1-ol
SMILESC=CCC(C)(C)C(C)(C=C)CCO
InChIInChI=1S/C12H22O/c1-6-8-11(3,4)12(5,7-2)9-10-13/h6-7,13H,1-2,8-10H2,3-5H3
InChIKeyVEZNDBFJGMYRMJ-UHFFFAOYSA-N
XLogP3.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.16
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-ethenyl-3,4,4-trimethylhept-6-en-1-ol?
The IUPAC name of 3-ethenyl-3,4,4-trimethylhept-6-en-1-ol (CID 71733402) is 3-ethenyl-3,4,4-trimethylhept-6-en-1-ol.
What is the SMILES notation for 3-ethenyl-3,4,4-trimethylhept-6-en-1-ol?
The canonical SMILES for 3-ethenyl-3,4,4-trimethylhept-6-en-1-ol is C=CCC(C)(C)C(C)(C=C)CCO.
What is the InChIKey of 3-ethenyl-3,4,4-trimethylhept-6-en-1-ol?
The InChIKey is VEZNDBFJGMYRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-6-8-11(3,4)12(5,7-2)9-10-13/h6-7,13H,1-2,8-10H2,3-5H3.
What are the key properties of 3-ethenyl-3,4,4-trimethylhept-6-en-1-ol?
3-ethenyl-3,4,4-trimethylhept-6-en-1-ol has a molecular weight of 182.31 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-3,4,4-trimethylhept-6-en-1-ol is sourced from PubChem (CID 71733402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).