(2Z)-2-[(5-methylcyclohexa-1,5-dien-1-yl)methylidene]-5,6-dihydro-1-benzofuran-3-one

C16H16O2 — CID 145384813

IUPAC(2Z)-2-[(5-methylcyclohexa-1,5-dien-1-yl)methylidene]-5,6-dihydro-1-benzofuran-3-one
SMILESCC1=CC(/C=C2\OC3=CCCC=C3C2=O)=CCC1
InChIInChI=1S/C16H16O2/c1-11-5-4-6-12(9-11)10-15-16(17)13-7-2-3-8-14(13)18-15/h6-10H,2-5H2,1H3/b15-10-
InChIKeyUCPIGKMXEOSQSS-GDNBJRDFSA-N
MW240.30 g/mol
LogP3.74
Rot. Bonds1

About (2Z)-2-[(5-methylcyclohexa-1,5-dien-1-yl)methylidene]-5,6-dihydro-1-benzofuran-3-one

(2Z)-2-[(5-methylcyclohexa-1,5-dien-1-yl)methylidene]-5,6-dihydro-1-benzofuran-3-one (PubChem CID 145384813) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2Z)-2-[(5-methylcyclohexa-1,5-dien-1-yl)methylidene]-5,6-dihydro-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(5-methylcyclohexa-1,5-dien-1-yl)methylidene]-5,6-dihydro-1-benzofuran-3-one
PubChem CID145384813
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name(2Z)-2-[(5-methylcyclohexa-1,5-dien-1-yl)methylidene]-5,6-dihydro-1-benzofuran-3-one
SMILESCC1=CC(/C=C2\OC3=CCCC=C3C2=O)=CCC1
InChIInChI=1S/C16H16O2/c1-11-5-4-6-12(9-11)10-15-16(17)13-7-2-3-8-14(13)18-15/h6-10H,2-5H2,1H3/b15-10-
InChIKeyUCPIGKMXEOSQSS-GDNBJRDFSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6H-1-benzofuran-3,5-dione
CID 22056793
(2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyran-4-one
CID 126576109
(2E,3E)-6-cyclohexa-1,5-dien-1-yl-3-ethylidene-2-prop-2-enylidenepyran-4-one
CID 138654533
5,7-Dimethoxy-2-methylidene-1-benzofuran-4-one
CID 139376369
(2E,3E)-6-cyclohexa-1,5-dien-1-yl-2,3-di(ethylidene)pyran-4-one;ethane
CID 142106348
(4E)-4-[(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methylidene]-2,2,5,5-tetramethyloxolan-3-one
CID 142147874
(2E,3E)-2,3-di(ethylidene)-6-[(2Z,4E)-hepta-2,4-dien-4-yl]pyran-4-one;ethane
CID 143212024
ethane;(2E,3E)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,3-bis(prop-2-enylidene)pyran-4-one
CID 144494078
5,7-Dimethoxy-2-methylidene-1-benzofuran-4-one;ethane
CID 153333565
2-Cyclohexa-1,5-dien-1-yl-3-methoxy-6,7-dihydrochromen-4-one
CID 164095954
(2E,3E)-2,3-di(ethylidene)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methoxypyran-4-one
CID 170122750
1-(5,6-Dihydro-1-benzofuran-2-yl)ethanone
CID 119087440

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5-methylcyclohexa-1,5-dien-1-yl)methylidene]-5,6-dihydro-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(5-methylcyclohexa-1,5-dien-1-yl)methylidene]-5,6-dihydro-1-benzofuran-3-one (CID 145384813) is (2Z)-2-[(5-methylcyclohexa-1,5-dien-1-yl)methylidene]-5,6-dihydro-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(5-methylcyclohexa-1,5-dien-1-yl)methylidene]-5,6-dihydro-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(5-methylcyclohexa-1,5-dien-1-yl)methylidene]-5,6-dihydro-1-benzofuran-3-one is CC1=CC(/C=C2\OC3=CCCC=C3C2=O)=CCC1.
What is the InChIKey of (2Z)-2-[(5-methylcyclohexa-1,5-dien-1-yl)methylidene]-5,6-dihydro-1-benzofuran-3-one?
The InChIKey is UCPIGKMXEOSQSS-GDNBJRDFSA-N. The full InChI is InChI=1S/C16H16O2/c1-11-5-4-6-12(9-11)10-15-16(17)13-7-2-3-8-14(13)18-15/h6-10H,2-5H2,1H3/b15-10-.
What are the key properties of (2Z)-2-[(5-methylcyclohexa-1,5-dien-1-yl)methylidene]-5,6-dihydro-1-benzofuran-3-one?
(2Z)-2-[(5-methylcyclohexa-1,5-dien-1-yl)methylidene]-5,6-dihydro-1-benzofuran-3-one has a molecular weight of 240.30 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5-methylcyclohexa-1,5-dien-1-yl)methylidene]-5,6-dihydro-1-benzofuran-3-one is sourced from PubChem (CID 145384813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).