1-(3-hydroxypropyl)-2,6,6-trimethylcyclohex-2-en-1-ol

C12H22O2 — CID 14086328

IUPAC1-(3-hydroxypropyl)-2,6,6-trimethylcyclohex-2-en-1-ol
SMILESCC1=CCCC(C)(C)C1(O)CCCO
InChIInChI=1S/C12H22O2/c1-10-6-4-7-11(2,3)12(10,14)8-5-9-13/h6,13-14H,4-5,7-9H2,1-3H3
InChIKeySNERRRXVFRIZNB-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.26
Rot. Bonds3

About 1-(3-hydroxypropyl)-2,6,6-trimethylcyclohex-2-en-1-ol

1-(3-hydroxypropyl)-2,6,6-trimethylcyclohex-2-en-1-ol (PubChem CID 14086328) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-2,6,6-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-2,6,6-trimethylcyclohex-2-en-1-ol
PubChem CID14086328
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-(3-hydroxypropyl)-2,6,6-trimethylcyclohex-2-en-1-ol
SMILESCC1=CCCC(C)(C)C1(O)CCCO
InChIInChI=1S/C12H22O2/c1-10-6-4-7-11(2,3)12(10,14)8-5-9-13/h6,13-14H,4-5,7-9H2,1-3H3
InChIKeySNERRRXVFRIZNB-UHFFFAOYSA-N
XLogP2.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 91463
Isophorol
CID 79016
trans-Sobrerol
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CID 66963592
4-(2-Hydroxy-2-propyl)cyclohexene-1-methanol
CID 110662
7,9-Illudadiene-3,14-diol
CID 91752244
Vetivenol
CID 3085365
2-Cyclohexen-1-ol, 2,6-dimethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
CID 90092947
2,10-Bisaboladiene-1,4-diol
CID 131752167
(1S)-4-[(3S)-3-hydroxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol
CID 71746621
(-)-Oleuropeyl alcohol
CID 44566704
(1S-trans)-5-Hydroxy-alpha,alpha,4-trimethylcyclohex-3-ene-1-methanol
CID 854499

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-2,6,6-trimethylcyclohex-2-en-1-ol?
The IUPAC name of 1-(3-hydroxypropyl)-2,6,6-trimethylcyclohex-2-en-1-ol (CID 14086328) is 1-(3-hydroxypropyl)-2,6,6-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 1-(3-hydroxypropyl)-2,6,6-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for 1-(3-hydroxypropyl)-2,6,6-trimethylcyclohex-2-en-1-ol is CC1=CCCC(C)(C)C1(O)CCCO.
What is the InChIKey of 1-(3-hydroxypropyl)-2,6,6-trimethylcyclohex-2-en-1-ol?
The InChIKey is SNERRRXVFRIZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-10-6-4-7-11(2,3)12(10,14)8-5-9-13/h6,13-14H,4-5,7-9H2,1-3H3.
What are the key properties of 1-(3-hydroxypropyl)-2,6,6-trimethylcyclohex-2-en-1-ol?
1-(3-hydroxypropyl)-2,6,6-trimethylcyclohex-2-en-1-ol has a molecular weight of 198.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-2,6,6-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 14086328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).