4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol

C13H24O — CID 579336

IUPAC4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol
SMILESCC1=C(CCC(C)O)C(C)(C)CCC1
InChIInChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3
InChIKeyVSYLEWGIVLSDIY-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.67
Rot. Bonds3

About 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol

4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol (PubChem CID 579336) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol.

Molecular Properties

Compound Name4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol
PubChem CID579336
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol
SMILESCC1=C(CCC(C)O)C(C)(C)CCC1
InChIInChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3
InChIKeyVSYLEWGIVLSDIY-UHFFFAOYSA-N
XLogP3.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.67
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 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol?
The IUPAC name of 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol (CID 579336) is 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol.
What is the SMILES notation for 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol?
The canonical SMILES for 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol is CC1=C(CCC(C)O)C(C)(C)CCC1.
What is the InChIKey of 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol?
The InChIKey is VSYLEWGIVLSDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3.
What are the key properties of 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol?
4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol has a molecular weight of 196.33 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol is sourced from PubChem (CID 579336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).