3-[(1,4-dimethoxycyclohexa-2,4-dien-1-yl)methylidene]-5,5-dimethyloxolan-2-one

C15H20O4 — CID 139833894

IUPAC3-[(1,4-dimethoxycyclohexa-2,4-dien-1-yl)methylidene]-5,5-dimethyloxolan-2-one
SMILESCOC1=CCC(C=C2CC(C)(C)OC2=O)(OC)C=C1
InChIInChI=1S/C15H20O4/c1-14(2)9-11(13(16)19-14)10-15(18-4)7-5-12(17-3)6-8-15/h5-7,10H,8-9H2,1-4H3
InChIKeyKQGRQFSCQXVNII-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.51
Rot. Bonds3

About 3-[(1,4-dimethoxycyclohexa-2,4-dien-1-yl)methylidene]-5,5-dimethyloxolan-2-one

3-[(1,4-dimethoxycyclohexa-2,4-dien-1-yl)methylidene]-5,5-dimethyloxolan-2-one (PubChem CID 139833894) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[(1,4-dimethoxycyclohexa-2,4-dien-1-yl)methylidene]-5,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name3-[(1,4-dimethoxycyclohexa-2,4-dien-1-yl)methylidene]-5,5-dimethyloxolan-2-one
PubChem CID139833894
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name3-[(1,4-dimethoxycyclohexa-2,4-dien-1-yl)methylidene]-5,5-dimethyloxolan-2-one
SMILESCOC1=CCC(C=C2CC(C)(C)OC2=O)(OC)C=C1
InChIInChI=1S/C15H20O4/c1-14(2)9-11(13(16)19-14)10-15(18-4)7-5-12(17-3)6-8-15/h5-7,10H,8-9H2,1-4H3
InChIKeyKQGRQFSCQXVNII-UHFFFAOYSA-N
XLogP2.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1,4-dimethoxycyclohexa-2,4-dien-1-yl)methylidene]-5,5-dimethyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Plakolide A
CID 641587
9-Methoxy-4-oxaspiro[4.5]deca-6,9-diene-3,8-dione
CID 331550
6-Ethyl-3-(2-methylpropyl)-2H-pyran-2-one
CID 167669
3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone
CID 131751246
3-Isovalidene-3alpha,4-dihydrophthalide
CID 68469266
10-Hydroxymucidone
CID 134155696
(5R)-5-[(1E,3E)-dodeca-1,3-dienyl]-5-methyl-3-methylideneoxolan-2-one
CID 11437352
Nocapyrone H
CID 71604594
Elijopyrone D
CID 21774263
Elijopyrone C
CID 21774260
6-But-2-en-2-yl-3-(2-methylpropyl)pyran-2-one
CID 78129751
Butylidene dihydro-phthalide
CID 91182135

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dimethoxycyclohexa-2,4-dien-1-yl)methylidene]-5,5-dimethyloxolan-2-one?
The IUPAC name of 3-[(1,4-dimethoxycyclohexa-2,4-dien-1-yl)methylidene]-5,5-dimethyloxolan-2-one (CID 139833894) is 3-[(1,4-dimethoxycyclohexa-2,4-dien-1-yl)methylidene]-5,5-dimethyloxolan-2-one.
What is the SMILES notation for 3-[(1,4-dimethoxycyclohexa-2,4-dien-1-yl)methylidene]-5,5-dimethyloxolan-2-one?
The canonical SMILES for 3-[(1,4-dimethoxycyclohexa-2,4-dien-1-yl)methylidene]-5,5-dimethyloxolan-2-one is COC1=CCC(C=C2CC(C)(C)OC2=O)(OC)C=C1.
What is the InChIKey of 3-[(1,4-dimethoxycyclohexa-2,4-dien-1-yl)methylidene]-5,5-dimethyloxolan-2-one?
The InChIKey is KQGRQFSCQXVNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-14(2)9-11(13(16)19-14)10-15(18-4)7-5-12(17-3)6-8-15/h5-7,10H,8-9H2,1-4H3.
What are the key properties of 3-[(1,4-dimethoxycyclohexa-2,4-dien-1-yl)methylidene]-5,5-dimethyloxolan-2-one?
3-[(1,4-dimethoxycyclohexa-2,4-dien-1-yl)methylidene]-5,5-dimethyloxolan-2-one has a molecular weight of 264.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dimethoxycyclohexa-2,4-dien-1-yl)methylidene]-5,5-dimethyloxolan-2-one is sourced from PubChem (CID 139833894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).