2,2,4,6,6-pentamethylhept-4-en-3-ol

C12H24O — CID 139596731

IUPAC2,2,4,6,6-pentamethylhept-4-en-3-ol
SMILESCC(=CC(C)(C)C)C(O)C(C)(C)C
InChIInChI=1S/C12H24O/c1-9(8-11(2,3)4)10(13)12(5,6)7/h8,10,13H,1-7H3
InChIKeyQBSVQCVLZODXFY-UHFFFAOYSA-N
MW184.32 g/mol
LogP3.39
Rot. Bonds1

About 2,2,4,6,6-pentamethylhept-4-en-3-ol

2,2,4,6,6-pentamethylhept-4-en-3-ol (PubChem CID 139596731) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is 2,2,4,6,6-pentamethylhept-4-en-3-ol.

Molecular Properties

Compound Name2,2,4,6,6-pentamethylhept-4-en-3-ol
PubChem CID139596731
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Name2,2,4,6,6-pentamethylhept-4-en-3-ol
SMILESCC(=CC(C)(C)C)C(O)C(C)(C)C
InChIInChI=1S/C12H24O/c1-9(8-11(2,3)4)10(13)12(5,6)7/h8,10,13H,1-7H3
InChIKeyQBSVQCVLZODXFY-UHFFFAOYSA-N
XLogP3.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,2,4,6,6-pentamethylhept-4-en-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,4,6,6-pentamethylhept-4-en-3-ol?
The IUPAC name of 2,2,4,6,6-pentamethylhept-4-en-3-ol (CID 139596731) is 2,2,4,6,6-pentamethylhept-4-en-3-ol.
What is the SMILES notation for 2,2,4,6,6-pentamethylhept-4-en-3-ol?
The canonical SMILES for 2,2,4,6,6-pentamethylhept-4-en-3-ol is CC(=CC(C)(C)C)C(O)C(C)(C)C.
What is the InChIKey of 2,2,4,6,6-pentamethylhept-4-en-3-ol?
The InChIKey is QBSVQCVLZODXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O/c1-9(8-11(2,3)4)10(13)12(5,6)7/h8,10,13H,1-7H3.
What are the key properties of 2,2,4,6,6-pentamethylhept-4-en-3-ol?
2,2,4,6,6-pentamethylhept-4-en-3-ol has a molecular weight of 184.32 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6,6-pentamethylhept-4-en-3-ol is sourced from PubChem (CID 139596731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).