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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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).