2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-ylidene)acetic acid

C10H12O3 — CID 140519943

IUPAC2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-ylidene)acetic acid
SMILESCC1=CC(=O)C(=CC(=O)O)C1(C)C
InChIInChI=1S/C10H12O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4-5H,1-3H3,(H,12,13)
InChIKeyRCFVGKBBWLRGSG-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.55
Rot. Bonds1

About 2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-ylidene)acetic acid

2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-ylidene)acetic acid (PubChem CID 140519943) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-ylidene)acetic acid.

Molecular Properties

Compound Name2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-ylidene)acetic acid
PubChem CID140519943
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-ylidene)acetic acid
SMILESCC1=CC(=O)C(=CC(=O)O)C1(C)C
InChIInChI=1S/C10H12O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4-5H,1-3H3,(H,12,13)
InChIKeyRCFVGKBBWLRGSG-UHFFFAOYSA-N
XLogP1.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cycloprop-2-en-1-ylideneacetic acid
CID 131854742
(2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetic acid
CID 100960526
(2E)-2-(2,2-dimethylcyclopropylidene)acetic acid
CID 122199254
2-(3,4,4,5-tetramethylcyclohexa-2,5-dien-1-ylidene)acetaldehyde
CID 13128976
(1E)-1-(2,2,3-trimethylcyclopent-3-en-1-ylidene)propan-2-one
CID 67892179
2-[5-(dimethylamino)-1-methyl-3-oxopyrrol-2-ylidene]acetic acid
CID 171338198
(2E)-2-(3,3-dimethylcyclohexylidene)acetic acid
CID 6428755
2,3,3,4-tetramethylfuran-2-carboxylic acid
CID 151125442
(2E)-2-(3-hydroxy-5-oxofuran-2-ylidene)acetic acid
CID 90472852
(2Z)-2-(3,5-dimethylcyclohex-2-en-1-ylidene)acetic acid
CID 13405193
(2Z)-2-(5-methyl-5-octyl-1,1,3-trioxothiolan-2-ylidene)acetic acid
CID 167054074
(2E)-2-(7-chloro-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid
CID 84634049

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-ylidene)acetic acid?
The IUPAC name of 2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-ylidene)acetic acid (CID 140519943) is 2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-ylidene)acetic acid.
What is the SMILES notation for 2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-ylidene)acetic acid?
The canonical SMILES for 2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-ylidene)acetic acid is CC1=CC(=O)C(=CC(=O)O)C1(C)C.
What is the InChIKey of 2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-ylidene)acetic acid?
The InChIKey is RCFVGKBBWLRGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4-5H,1-3H3,(H,12,13).
What are the key properties of 2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-ylidene)acetic acid?
2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-ylidene)acetic acid has a molecular weight of 180.20 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-ylidene)acetic acid is sourced from PubChem (CID 140519943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).