1-(3-hydroxybutyl)-2,6,6-trimethylcyclohex-2-ene-1,4-diol

C13H24O3 — CID 86145259

IUPAC1-(3-hydroxybutyl)-2,6,6-trimethylcyclohex-2-ene-1,4-diol
SMILESCC1=CC(O)CC(C)(C)C1(O)CCC(C)O
InChIInChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10-11,14-16H,5-6,8H2,1-4H3
InChIKeyJZLWGWGGZALHGM-UHFFFAOYSA-N
MW228.33 g/mol
LogP1.62
Rot. Bonds3

About 1-(3-hydroxybutyl)-2,6,6-trimethylcyclohex-2-ene-1,4-diol

1-(3-hydroxybutyl)-2,6,6-trimethylcyclohex-2-ene-1,4-diol (PubChem CID 86145259) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-2,6,6-trimethylcyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-2,6,6-trimethylcyclohex-2-ene-1,4-diol
PubChem CID86145259
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name1-(3-hydroxybutyl)-2,6,6-trimethylcyclohex-2-ene-1,4-diol
SMILESCC1=CC(O)CC(C)(C)C1(O)CCC(C)O
InChIInChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10-11,14-16H,5-6,8H2,1-4H3
InChIKeyJZLWGWGGZALHGM-UHFFFAOYSA-N
XLogP1.62
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Verbenol
CID 61126
Sobrerol
CID 91463
Isophorol
CID 79016
Verbenol, (S)-cis-
CID 87839
beta-Nootkatol
CID 182645
Sandalore
CID 103212
trans-Sobrerol
CID 854498
Verbenol, (S)-trans-
CID 88298
Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1R,2S,5R)-rel-
CID 89664
1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-inden-2-ol
CID 66963592
Bicyclo[7.2.0]undec-3-en-5-ol, 4,11,11-trimethyl-8-methylene-, (1R,3Z,5S,9S)-rel-
CID 12312991
4-(2-Hydroxy-2-propyl)cyclohexene-1-methanol
CID 110662

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The IUPAC name of 1-(3-hydroxybutyl)-2,6,6-trimethylcyclohex-2-ene-1,4-diol (CID 86145259) is 1-(3-hydroxybutyl)-2,6,6-trimethylcyclohex-2-ene-1,4-diol.
What is the SMILES notation for 1-(3-hydroxybutyl)-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The canonical SMILES for 1-(3-hydroxybutyl)-2,6,6-trimethylcyclohex-2-ene-1,4-diol is CC1=CC(O)CC(C)(C)C1(O)CCC(C)O.
What is the InChIKey of 1-(3-hydroxybutyl)-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The InChIKey is JZLWGWGGZALHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10-11,14-16H,5-6,8H2,1-4H3.
What are the key properties of 1-(3-hydroxybutyl)-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
1-(3-hydroxybutyl)-2,6,6-trimethylcyclohex-2-ene-1,4-diol has a molecular weight of 228.33 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)-2,6,6-trimethylcyclohex-2-ene-1,4-diol is sourced from PubChem (CID 86145259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).