2-(4,4-dimethyl-6-oxocyclohexen-1-yl)acetic acid

C10H14O3 — CID 13490446

IUPAC2-(4,4-dimethyl-6-oxocyclohexen-1-yl)acetic acid
SMILESCC1(C)CC=C(CC(=O)O)C(=O)C1
InChIInChI=1S/C10H14O3/c1-10(2)4-3-7(5-9(12)13)8(11)6-10/h3H,4-6H2,1-2H3,(H,12,13)
InChIKeyOBMRIHTZGXRMLF-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.78
Rot. Bonds2

About 2-(4,4-dimethyl-6-oxocyclohexen-1-yl)acetic acid

2-(4,4-dimethyl-6-oxocyclohexen-1-yl)acetic acid (PubChem CID 13490446) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-(4,4-dimethyl-6-oxocyclohexen-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-6-oxocyclohexen-1-yl)acetic acid
PubChem CID13490446
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-(4,4-dimethyl-6-oxocyclohexen-1-yl)acetic acid
SMILESCC1(C)CC=C(CC(=O)O)C(=O)C1
InChIInChI=1S/C10H14O3/c1-10(2)4-3-7(5-9(12)13)8(11)6-10/h3H,4-6H2,1-2H3,(H,12,13)
InChIKeyOBMRIHTZGXRMLF-UHFFFAOYSA-N
XLogP1.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate
CID 13490448
methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate
CID 86157121
5,5-dimethyl-2-nitrocyclohex-2-en-1-one
CID 15176518
2-(4-hydroxy-3-methylbut-1-enyl)-5,5-dimethylcyclohex-2-en-1-one
CID 152696850
[(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate
CID 11010388
2-(2,6,6-trimethyl-4-oxo-1-phenyl-5,7-dihydroindol-3-yl)acetic acid
CID 5298292
2-(1-hydroxy-2-methylpropylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 12709011
2-[2-[(1S,2S)-2-[2-(4,4-dimethyl-6-oxocyclohexen-1-yl)ethynyl]-1,2-dimethylcyclobutyl]ethynyl]-5,5-dimethylcyclohex-2-en-1-one
CID 102033646
N'-(4,4-dimethyl-6-oxocyclohexen-1-yl)-2-hydroxy-3-methylbenzohydrazide
CID 1210393
2-[1-hydroxy-2-(4-methoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 170984767
2-[1-(4-iodophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetic acid
CID 102544202
1-(4,4-dimethylcyclopenten-1-yl)hex-4-en-1-one
CID 154169281

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-6-oxocyclohexen-1-yl)acetic acid?
The IUPAC name of 2-(4,4-dimethyl-6-oxocyclohexen-1-yl)acetic acid (CID 13490446) is 2-(4,4-dimethyl-6-oxocyclohexen-1-yl)acetic acid.
What is the SMILES notation for 2-(4,4-dimethyl-6-oxocyclohexen-1-yl)acetic acid?
The canonical SMILES for 2-(4,4-dimethyl-6-oxocyclohexen-1-yl)acetic acid is CC1(C)CC=C(CC(=O)O)C(=O)C1.
What is the InChIKey of 2-(4,4-dimethyl-6-oxocyclohexen-1-yl)acetic acid?
The InChIKey is OBMRIHTZGXRMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-10(2)4-3-7(5-9(12)13)8(11)6-10/h3H,4-6H2,1-2H3,(H,12,13).
What are the key properties of 2-(4,4-dimethyl-6-oxocyclohexen-1-yl)acetic acid?
2-(4,4-dimethyl-6-oxocyclohexen-1-yl)acetic acid has a molecular weight of 182.22 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-6-oxocyclohexen-1-yl)acetic acid is sourced from PubChem (CID 13490446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).