(5E)-5-(2,2-dimethylpropylidene)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one

C12H18O2 — CID 5374639

IUPAC(5E)-5-(2,2-dimethylpropylidene)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
SMILESCC(C)(C)/C=C1\CC2COC(=O)C2C1
InChIInChI=1S/C12H18O2/c1-12(2,3)6-8-4-9-7-14-11(13)10(9)5-8/h6,9-10H,4-5,7H2,1-3H3/b8-6+
InChIKeyXNZOBCFBDIGKPX-SOFGYWHQSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds

About (5E)-5-(2,2-dimethylpropylidene)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one

(5E)-5-(2,2-dimethylpropylidene)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one (PubChem CID 5374639) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (5E)-5-(2,2-dimethylpropylidene)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(5E)-5-(2,2-dimethylpropylidene)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
PubChem CID5374639
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(5E)-5-(2,2-dimethylpropylidene)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
SMILESCC(C)(C)/C=C1\CC2COC(=O)C2C1
InChIInChI=1S/C12H18O2/c1-12(2,3)6-8-4-9-7-14-11(13)10(9)5-8/h6,9-10H,4-5,7H2,1-3H3/b8-6+
InChIKeyXNZOBCFBDIGKPX-SOFGYWHQSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3a,4,7,7a-Tetrahydro-4,7-methano-2-benzofuran-1(3H)-one
CID 262983
(2R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
CID 23425006
(3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 101413654
(2R,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
CID 162953247
Butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15608148
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-methyl-, ethyl ester
CID 106865
(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11286562
(1R,2R,6S,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10987354
8-(Propan-2-ylidene)-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione
CID 283930
2,6-Dimethyl-4-oxatricyclo[5.2.1.0(2,6)]dec-8-en-3-one
CID 548788
3-Oxabicyclo[3.3.0]octan-2-one, 6-methylene
CID 556708
3-Oxabicyclo[3.3.0]octan-2-one, 7-methylene-
CID 564525

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(2,2-dimethylpropylidene)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The IUPAC name of (5E)-5-(2,2-dimethylpropylidene)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one (CID 5374639) is (5E)-5-(2,2-dimethylpropylidene)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one.
What is the SMILES notation for (5E)-5-(2,2-dimethylpropylidene)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The canonical SMILES for (5E)-5-(2,2-dimethylpropylidene)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one is CC(C)(C)/C=C1\CC2COC(=O)C2C1.
What is the InChIKey of (5E)-5-(2,2-dimethylpropylidene)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The InChIKey is XNZOBCFBDIGKPX-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H18O2/c1-12(2,3)6-8-4-9-7-14-11(13)10(9)5-8/h6,9-10H,4-5,7H2,1-3H3/b8-6+.
What are the key properties of (5E)-5-(2,2-dimethylpropylidene)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
(5E)-5-(2,2-dimethylpropylidene)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one has a molecular weight of 194.27 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(2,2-dimethylpropylidene)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one is sourced from PubChem (CID 5374639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).