(4E,6E)-4-(2,2-dimethylpropylidene)-6-ethylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one

C14H20O2 — CID 102186056

IUPAC(4E,6E)-4-(2,2-dimethylpropylidene)-6-ethylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESC/C=C1/C(=O)/C(=C/C(C)(C)C)C2COCC12
InChIInChI=1S/C14H20O2/c1-5-9-11-7-16-8-12(11)10(13(9)15)6-14(2,3)4/h5-6,11-12H,7-8H2,1-4H3/b9-5+,10-6+
InChIKeyCSYHYQBBFYOGQG-NXZHAISVSA-N
MW220.31 g/mol
LogP2.75
Rot. Bonds

About (4E,6E)-4-(2,2-dimethylpropylidene)-6-ethylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one

(4E,6E)-4-(2,2-dimethylpropylidene)-6-ethylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one (PubChem CID 102186056) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (4E,6E)-4-(2,2-dimethylpropylidene)-6-ethylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(4E,6E)-4-(2,2-dimethylpropylidene)-6-ethylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
PubChem CID102186056
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(4E,6E)-4-(2,2-dimethylpropylidene)-6-ethylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESC/C=C1/C(=O)/C(=C/C(C)(C)C)C2COCC12
InChIInChI=1S/C14H20O2/c1-5-9-11-7-16-8-12(11)10(13(9)15)6-14(2,3)4/h5-6,11-12H,7-8H2,1-4H3/b9-5+,10-6+
InChIKeyCSYHYQBBFYOGQG-NXZHAISVSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4E,6E)-4-(2,2-dimethylpropylidene)-6-ethylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(1Z,3S,7R,11S)-7-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 101519724
7-(Methoxymethyl)bicyclo[2.2.1]hept-1(6)-en-2-one
CID 54161074
(3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10702249
(4Z)-4-ethylidene-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-5-one
CID 45082990
4-ethylidene-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-5-one
CID 71439427
(3aS,4Z,6aR)-4-ethylidene-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-5-one
CID 93495746
(3aR,4Z,6aR)-4-ethylidene-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-5-one
CID 93495747
(3aS,4Z,6aS)-4-ethylidene-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-5-one
CID 93495748
(3aR,4Z,6aS)-4-ethylidene-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-5-one
CID 93495749
(4E)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 101111051
(3aR,4S,7aR)-6-ethyl-4-methyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one
CID 101347442
(3aS,7aR)-6-ethyl-3a-methyl-1,3,4,7a-tetrahydro-2-benzofuran-5-one
CID 101347443

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-4-(2,2-dimethylpropylidene)-6-ethylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one?
The IUPAC name of (4E,6E)-4-(2,2-dimethylpropylidene)-6-ethylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one (CID 102186056) is (4E,6E)-4-(2,2-dimethylpropylidene)-6-ethylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for (4E,6E)-4-(2,2-dimethylpropylidene)-6-ethylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one?
The canonical SMILES for (4E,6E)-4-(2,2-dimethylpropylidene)-6-ethylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one is C/C=C1/C(=O)/C(=C/C(C)(C)C)C2COCC12.
What is the InChIKey of (4E,6E)-4-(2,2-dimethylpropylidene)-6-ethylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one?
The InChIKey is CSYHYQBBFYOGQG-NXZHAISVSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-9-11-7-16-8-12(11)10(13(9)15)6-14(2,3)4/h5-6,11-12H,7-8H2,1-4H3/b9-5+,10-6+.
What are the key properties of (4E,6E)-4-(2,2-dimethylpropylidene)-6-ethylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one?
(4E,6E)-4-(2,2-dimethylpropylidene)-6-ethylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one has a molecular weight of 220.31 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-4-(2,2-dimethylpropylidene)-6-ethylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 102186056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).