2-(6-ethenyl-2,6-dimethylcyclohexen-1-yl)acetic acid

C12H18O2 — CID 66594871

IUPAC2-(6-ethenyl-2,6-dimethylcyclohexen-1-yl)acetic acid
SMILESC=CC1(C)CCCC(C)=C1CC(=O)O
InChIInChI=1S/C12H18O2/c1-4-12(3)7-5-6-9(2)10(12)8-11(13)14/h4H,1,5-8H2,2-3H3,(H,13,14)
InChIKeyPGIRCYZNCARRGJ-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.15
Rot. Bonds3

About 2-(6-ethenyl-2,6-dimethylcyclohexen-1-yl)acetic acid

2-(6-ethenyl-2,6-dimethylcyclohexen-1-yl)acetic acid (PubChem CID 66594871) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-(6-ethenyl-2,6-dimethylcyclohexen-1-yl)acetic acid.

Molecular Properties

Compound Name2-(6-ethenyl-2,6-dimethylcyclohexen-1-yl)acetic acid
PubChem CID66594871
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-(6-ethenyl-2,6-dimethylcyclohexen-1-yl)acetic acid
SMILESC=CC1(C)CCCC(C)=C1CC(=O)O
InChIInChI=1S/C12H18O2/c1-4-12(3)7-5-6-9(2)10(12)8-11(13)14/h4H,1,5-8H2,2-3H3,(H,13,14)
InChIKeyPGIRCYZNCARRGJ-UHFFFAOYSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.15
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

tert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate;3-ethenyl-2-ethyl-1,3-dimethylcyclohexene
CID 161411009
3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal
CID 141476542
(1E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol
CID 86310428
(4S)-4-amino-5-oxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]pentanoic acid
CID 101238631
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid
CID 130847340
[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate
CID 15895494
(E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one
CID 167089610
[(Z)-1-carboxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl]oxy-diethoxyphosphanium
CID 173310102
(2,6,6-trimethylcyclohexen-1-yl)methanamine;hydrochloride
CID 155858654
(3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one
CID 14809640
3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid
CID 67626510

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethenyl-2,6-dimethylcyclohexen-1-yl)acetic acid?
The IUPAC name of 2-(6-ethenyl-2,6-dimethylcyclohexen-1-yl)acetic acid (CID 66594871) is 2-(6-ethenyl-2,6-dimethylcyclohexen-1-yl)acetic acid.
What is the SMILES notation for 2-(6-ethenyl-2,6-dimethylcyclohexen-1-yl)acetic acid?
The canonical SMILES for 2-(6-ethenyl-2,6-dimethylcyclohexen-1-yl)acetic acid is C=CC1(C)CCCC(C)=C1CC(=O)O.
What is the InChIKey of 2-(6-ethenyl-2,6-dimethylcyclohexen-1-yl)acetic acid?
The InChIKey is PGIRCYZNCARRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-12(3)7-5-6-9(2)10(12)8-11(13)14/h4H,1,5-8H2,2-3H3,(H,13,14).
What are the key properties of 2-(6-ethenyl-2,6-dimethylcyclohexen-1-yl)acetic acid?
2-(6-ethenyl-2,6-dimethylcyclohexen-1-yl)acetic acid has a molecular weight of 194.27 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethenyl-2,6-dimethylcyclohexen-1-yl)acetic acid is sourced from PubChem (CID 66594871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).