4,6,6-tritert-butyl-4-methylcyclohex-2-en-1-ol

C19H36O — CID 170695126

IUPAC4,6,6-tritert-butyl-4-methylcyclohex-2-en-1-ol
SMILESCC(C)(C)C1(C)C=CC(O)C(C(C)(C)C)(C(C)(C)C)C1
InChIInChI=1S/C19H36O/c1-15(2,3)18(10)12-11-14(20)19(13-18,16(4,5)6)17(7,8)9/h11-12,14,20H,13H2,1-10H3
InChIKeyNSHWKMPXLIKLGG-UHFFFAOYSA-N
MW280.50 g/mol
LogP5.44
Rot. Bonds

About 4,6,6-tritert-butyl-4-methylcyclohex-2-en-1-ol

4,6,6-tritert-butyl-4-methylcyclohex-2-en-1-ol (PubChem CID 170695126) has the molecular formula C19H36O and a molecular weight of 280.50 g/mol. Its IUPAC name is 4,6,6-tritert-butyl-4-methylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name4,6,6-tritert-butyl-4-methylcyclohex-2-en-1-ol
PubChem CID170695126
Molecular FormulaC19H36O
Molecular Weight280.50 g/mol
Exact Mass280.28
IUPAC Name4,6,6-tritert-butyl-4-methylcyclohex-2-en-1-ol
SMILESCC(C)(C)C1(C)C=CC(O)C(C(C)(C)C)(C(C)(C)C)C1
InChIInChI=1S/C19H36O/c1-15(2,3)18(10)12-11-14(20)19(13-18,16(4,5)6)17(7,8)9/h11-12,14,20H,13H2,1-10H3
InChIKeyNSHWKMPXLIKLGG-UHFFFAOYSA-N
XLogP5.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.50
LogP ≤ 55.44
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

Verbenol
CID 61126
p-Menth-1-en-3-ol
CID 10282
cis-Piperitol
CID 85567
Isophorol
CID 79016
Verbenol, (S)-cis-
CID 87839
Lactucaxanthin
CID 5281242
1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-inden-2-ol
CID 66963592
(1S,6S)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-ol
CID 12314336
2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1R,6R)-rel-
CID 85568
Verbenol, (S)-trans-
CID 88298
Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1R,2S,5R)-rel-
CID 89664
(+)-cis-Verbenol
CID 164888

Frequently Asked Questions

What is the IUPAC name of 4,6,6-tritert-butyl-4-methylcyclohex-2-en-1-ol?
The IUPAC name of 4,6,6-tritert-butyl-4-methylcyclohex-2-en-1-ol (CID 170695126) is 4,6,6-tritert-butyl-4-methylcyclohex-2-en-1-ol.
What is the SMILES notation for 4,6,6-tritert-butyl-4-methylcyclohex-2-en-1-ol?
The canonical SMILES for 4,6,6-tritert-butyl-4-methylcyclohex-2-en-1-ol is CC(C)(C)C1(C)C=CC(O)C(C(C)(C)C)(C(C)(C)C)C1.
What is the InChIKey of 4,6,6-tritert-butyl-4-methylcyclohex-2-en-1-ol?
The InChIKey is NSHWKMPXLIKLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O/c1-15(2,3)18(10)12-11-14(20)19(13-18,16(4,5)6)17(7,8)9/h11-12,14,20H,13H2,1-10H3.
What are the key properties of 4,6,6-tritert-butyl-4-methylcyclohex-2-en-1-ol?
4,6,6-tritert-butyl-4-methylcyclohex-2-en-1-ol has a molecular weight of 280.50 g/mol, XLogP of 5.44, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-tritert-butyl-4-methylcyclohex-2-en-1-ol is sourced from PubChem (CID 170695126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).