2-[3-(2-methylprop-2-enyl)-2-oxocyclohexyl]acetic acid

C12H18O3 — CID 68703679

IUPAC2-[3-(2-methylprop-2-enyl)-2-oxocyclohexyl]acetic acid
SMILESC=C(C)CC1CCCC(CC(=O)O)C1=O
InChIInChI=1S/C12H18O3/c1-8(2)6-9-4-3-5-10(12(9)15)7-11(13)14/h9-10H,1,3-7H2,2H3,(H,13,14)
InChIKeyQDFGTXRDBPMICF-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.41
Rot. Bonds4

About 2-[3-(2-methylprop-2-enyl)-2-oxocyclohexyl]acetic acid

2-[3-(2-methylprop-2-enyl)-2-oxocyclohexyl]acetic acid (PubChem CID 68703679) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-[3-(2-methylprop-2-enyl)-2-oxocyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-methylprop-2-enyl)-2-oxocyclohexyl]acetic acid
PubChem CID68703679
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-[3-(2-methylprop-2-enyl)-2-oxocyclohexyl]acetic acid
SMILESC=C(C)CC1CCCC(CC(=O)O)C1=O
InChIInChI=1S/C12H18O3/c1-8(2)6-9-4-3-5-10(12(9)15)7-11(13)14/h9-10H,1,3-7H2,2H3,(H,13,14)
InChIKeyQDFGTXRDBPMICF-UHFFFAOYSA-N
XLogP2.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylprop-2-enyl)-2-oxocyclohexyl]acetic acid?
The IUPAC name of 2-[3-(2-methylprop-2-enyl)-2-oxocyclohexyl]acetic acid (CID 68703679) is 2-[3-(2-methylprop-2-enyl)-2-oxocyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-(2-methylprop-2-enyl)-2-oxocyclohexyl]acetic acid?
The canonical SMILES for 2-[3-(2-methylprop-2-enyl)-2-oxocyclohexyl]acetic acid is C=C(C)CC1CCCC(CC(=O)O)C1=O.
What is the InChIKey of 2-[3-(2-methylprop-2-enyl)-2-oxocyclohexyl]acetic acid?
The InChIKey is QDFGTXRDBPMICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(2)6-9-4-3-5-10(12(9)15)7-11(13)14/h9-10H,1,3-7H2,2H3,(H,13,14).
What are the key properties of 2-[3-(2-methylprop-2-enyl)-2-oxocyclohexyl]acetic acid?
2-[3-(2-methylprop-2-enyl)-2-oxocyclohexyl]acetic acid has a molecular weight of 210.27 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylprop-2-enyl)-2-oxocyclohexyl]acetic acid is sourced from PubChem (CID 68703679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).