3,3-dimethyl-1-oxo-6-propan-2-ylidene-4,5-dihydro-3aH-cyclopenta[c]furan-6a-carboxylic acid

C13H18O4 — CID 13436256

IUPAC3,3-dimethyl-1-oxo-6-propan-2-ylidene-4,5-dihydro-3aH-cyclopenta[c]furan-6a-carboxylic acid
SMILESCC(C)=C1CCC2C(C)(C)OC(=O)C12C(=O)O
InChIInChI=1S/C13H18O4/c1-7(2)8-5-6-9-12(3,4)17-11(16)13(8,9)10(14)15/h9H,5-6H2,1-4H3,(H,14,15)
InChIKeyMFCVAMDWTXOCTA-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.14
Rot. Bonds1

About 3,3-dimethyl-1-oxo-6-propan-2-ylidene-4,5-dihydro-3aH-cyclopenta[c]furan-6a-carboxylic acid

3,3-dimethyl-1-oxo-6-propan-2-ylidene-4,5-dihydro-3aH-cyclopenta[c]furan-6a-carboxylic acid (PubChem CID 13436256) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3,3-dimethyl-1-oxo-6-propan-2-ylidene-4,5-dihydro-3aH-cyclopenta[c]furan-6a-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-1-oxo-6-propan-2-ylidene-4,5-dihydro-3aH-cyclopenta[c]furan-6a-carboxylic acid
PubChem CID13436256
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3,3-dimethyl-1-oxo-6-propan-2-ylidene-4,5-dihydro-3aH-cyclopenta[c]furan-6a-carboxylic acid
SMILESCC(C)=C1CCC2C(C)(C)OC(=O)C12C(=O)O
InChIInChI=1S/C13H18O4/c1-7(2)8-5-6-9-12(3,4)17-11(16)13(8,9)10(14)15/h9H,5-6H2,1-4H3,(H,14,15)
InChIKeyMFCVAMDWTXOCTA-UHFFFAOYSA-N
XLogP2.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-1-oxo-6-propan-2-ylidene-4,5-dihydro-3aH-cyclopenta[c]furan-6a-carboxylic acid with MolForge

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Related Compounds

(3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
CID 23253114
1-methyl-2-propan-2-ylidenecyclopentane-1-carboxylic acid
CID 118389135
4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid
CID 66610288
6,6-dimethyl-2-methylidenebicyclo[3.1.0]hexane-1-carboxylic acid
CID 14321814
3-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoic acid
CID 66324045
(1R,4R,8R,9S)-1,7,7-trimethyl-4-phenacyl-2,6-dioxatricyclo[6.2.2.04,9]dodecane-3,5-dione
CID 98546133
(3S)-2,2-dimethyl-4-oxooxetane-3-carboxylic acid
CID 2314551
7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one
CID 130123713
2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid
CID 23262139
(1R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 10145242
(2R,3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid
CID 162933705
(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 719817

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-oxo-6-propan-2-ylidene-4,5-dihydro-3aH-cyclopenta[c]furan-6a-carboxylic acid?
The IUPAC name of 3,3-dimethyl-1-oxo-6-propan-2-ylidene-4,5-dihydro-3aH-cyclopenta[c]furan-6a-carboxylic acid (CID 13436256) is 3,3-dimethyl-1-oxo-6-propan-2-ylidene-4,5-dihydro-3aH-cyclopenta[c]furan-6a-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-1-oxo-6-propan-2-ylidene-4,5-dihydro-3aH-cyclopenta[c]furan-6a-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-1-oxo-6-propan-2-ylidene-4,5-dihydro-3aH-cyclopenta[c]furan-6a-carboxylic acid is CC(C)=C1CCC2C(C)(C)OC(=O)C12C(=O)O.
What is the InChIKey of 3,3-dimethyl-1-oxo-6-propan-2-ylidene-4,5-dihydro-3aH-cyclopenta[c]furan-6a-carboxylic acid?
The InChIKey is MFCVAMDWTXOCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-7(2)8-5-6-9-12(3,4)17-11(16)13(8,9)10(14)15/h9H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 3,3-dimethyl-1-oxo-6-propan-2-ylidene-4,5-dihydro-3aH-cyclopenta[c]furan-6a-carboxylic acid?
3,3-dimethyl-1-oxo-6-propan-2-ylidene-4,5-dihydro-3aH-cyclopenta[c]furan-6a-carboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-oxo-6-propan-2-ylidene-4,5-dihydro-3aH-cyclopenta[c]furan-6a-carboxylic acid is sourced from PubChem (CID 13436256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).