(1S)-1-cyclohexyl-2,2,3-trimethylbut-3-en-1-ol

C13H24O — CID 138964367

IUPAC(1S)-1-cyclohexyl-2,2,3-trimethylbut-3-en-1-ol
SMILESC=C(C)C(C)(C)[C@@H](O)C1CCCCC1
InChIInChI=1S/C13H24O/c1-10(2)13(3,4)12(14)11-8-6-5-7-9-11/h11-12,14H,1,5-9H2,2-4H3/t12-/m0/s1
InChIKeyZOCPRZGTYLUEIZ-LBPRGKRZSA-N
MW196.33 g/mol
LogP3.53
Rot. Bonds3

About (1S)-1-cyclohexyl-2,2,3-trimethylbut-3-en-1-ol

(1S)-1-cyclohexyl-2,2,3-trimethylbut-3-en-1-ol (PubChem CID 138964367) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is (1S)-1-cyclohexyl-2,2,3-trimethylbut-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-cyclohexyl-2,2,3-trimethylbut-3-en-1-ol
PubChem CID138964367
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name(1S)-1-cyclohexyl-2,2,3-trimethylbut-3-en-1-ol
SMILESC=C(C)C(C)(C)[C@@H](O)C1CCCCC1
InChIInChI=1S/C13H24O/c1-10(2)13(3,4)12(14)11-8-6-5-7-9-11/h11-12,14H,1,5-9H2,2-4H3/t12-/m0/s1
InChIKeyZOCPRZGTYLUEIZ-LBPRGKRZSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(-)-Isopulegol
CID 170833
Cyclohexanol, 5-methyl-2-(1-methylethenyl)-
CID 24585
3,7-Dimethyl-7-octen-1-ol
CID 543323
2-Methyl-5-(1-methylethenyl)cyclohexanol
CID 12072
Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, (1R,2R,5R)-rel-
CID 443163
Rhodinol
CID 81263
Dihydrocarveol, (+-)-
CID 89755
(1S,2R,5R)-2-Methyl-5-(1-methylethenyl)cyclohexanol
CID 443164
(1S,2S,4R)-iso-dihydrocarveol
CID 443165
Camelliol C
CID 6476390
Neoisopulegol
CID 6553885
Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, (1R,2S,5R)-rel-
CID 443166

Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclohexyl-2,2,3-trimethylbut-3-en-1-ol?
The IUPAC name of (1S)-1-cyclohexyl-2,2,3-trimethylbut-3-en-1-ol (CID 138964367) is (1S)-1-cyclohexyl-2,2,3-trimethylbut-3-en-1-ol.
What is the SMILES notation for (1S)-1-cyclohexyl-2,2,3-trimethylbut-3-en-1-ol?
The canonical SMILES for (1S)-1-cyclohexyl-2,2,3-trimethylbut-3-en-1-ol is C=C(C)C(C)(C)[C@@H](O)C1CCCCC1.
What is the InChIKey of (1S)-1-cyclohexyl-2,2,3-trimethylbut-3-en-1-ol?
The InChIKey is ZOCPRZGTYLUEIZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H24O/c1-10(2)13(3,4)12(14)11-8-6-5-7-9-11/h11-12,14H,1,5-9H2,2-4H3/t12-/m0/s1.
What are the key properties of (1S)-1-cyclohexyl-2,2,3-trimethylbut-3-en-1-ol?
(1S)-1-cyclohexyl-2,2,3-trimethylbut-3-en-1-ol has a molecular weight of 196.33 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclohexyl-2,2,3-trimethylbut-3-en-1-ol is sourced from PubChem (CID 138964367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).