3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol

C12H20O — CID 590095

IUPAC3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol
SMILESCC1=C(C=CCO)C(C)(C)CCC1
InChIInChI=1S/C12H20O/c1-10-6-4-8-12(2,3)11(10)7-5-9-13/h5,7,13H,4,6,8-9H2,1-3H3
InChIKeyGFSKLLUNKJXCDN-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.06
Rot. Bonds2

About 3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol

3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol (PubChem CID 590095) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol
PubChem CID590095
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol
SMILESCC1=C(C=CCO)C(C)(C)CCC1
InChIInChI=1S/C12H20O/c1-10-6-4-8-12(2,3)11(10)7-5-9-13/h5,7,13H,4,6,8-9H2,1-3H3
InChIKeyGFSKLLUNKJXCDN-UHFFFAOYSA-N
XLogP3.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol
CID 10609084
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
(Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 76968694
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
N,N-dimethyl-2-(2,6,6-trimethylcyclohexen-1-yl)ethenamine
CID 57117640
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 5354043
(2Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 87243014
1,3,3-trimethyl-2-[(1E,3E,6E)-3-methylocta-1,3,6-trienyl]cyclohexene
CID 91512898
(1E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol
CID 86310428
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde
CID 11228964

Frequently Asked Questions

What is the IUPAC name of 3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol?
The IUPAC name of 3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol (CID 590095) is 3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol?
The canonical SMILES for 3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol is CC1=C(C=CCO)C(C)(C)CCC1.
What is the InChIKey of 3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol?
The InChIKey is GFSKLLUNKJXCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-10-6-4-8-12(2,3)11(10)7-5-9-13/h5,7,13H,4,6,8-9H2,1-3H3.
What are the key properties of 3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol?
3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol has a molecular weight of 180.29 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol is sourced from PubChem (CID 590095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).