(4E)-4-[(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methylidene]-2,2,5,5-tetramethyloxolan-3-one

C17H24O3 — CID 142147874

IUPAC(4E)-4-[(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methylidene]-2,2,5,5-tetramethyloxolan-3-one
SMILESCOC1=CC=C(/C=C2/C(=O)C(C)(C)OC2(C)C)CC1C
InChIInChI=1S/C17H24O3/c1-11-9-12(7-8-14(11)19-6)10-13-15(18)17(4,5)20-16(13,2)3/h7-8,10-11H,9H2,1-6H3/b13-10-
InChIKeyWNLNNEGMDDHXDI-RAXLEYEMSA-N
MW276.38 g/mol
LogP3.57
Rot. Bonds2

About (4E)-4-[(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methylidene]-2,2,5,5-tetramethyloxolan-3-one

(4E)-4-[(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methylidene]-2,2,5,5-tetramethyloxolan-3-one (PubChem CID 142147874) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (4E)-4-[(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methylidene]-2,2,5,5-tetramethyloxolan-3-one.

Molecular Properties

Compound Name(4E)-4-[(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methylidene]-2,2,5,5-tetramethyloxolan-3-one
PubChem CID142147874
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(4E)-4-[(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methylidene]-2,2,5,5-tetramethyloxolan-3-one
SMILESCOC1=CC=C(/C=C2/C(=O)C(C)(C)OC2(C)C)CC1C
InChIInChI=1S/C17H24O3/c1-11-9-12(7-8-14(11)19-6)10-13-15(18)17(4,5)20-16(13,2)3/h7-8,10-11H,9H2,1-6H3/b13-10-
InChIKeyWNLNNEGMDDHXDI-RAXLEYEMSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetate
CID 162923677
(4E)-4-ethylidene-2,2,5,5-tetramethyloxolan-3-one
CID 129015161
2-[(3-ethylcyclohex-2-en-1-yl)methylidene]-7a-methyl-3aH-1-benzofuran-3-one
CID 141790009
2,2-Dimethyl-6-prop-1-en-2-yloxy-3a,7a-dihydro-1-benzofuran-3-one
CID 142960529
ethane;(4E)-4-[(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dienylidene]-2,2,5,5-tetramethyloxolan-3-one
CID 144669968
(2Z)-2-[(5-methylcyclohexa-1,5-dien-1-yl)methylidene]-5,6-dihydro-1-benzofuran-3-one
CID 145384813
(4E)-4-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienylidene]-2,2,5,5-tetramethyloxolan-3-one
CID 164119017
methyl (2Z)-2-[(4Z)-4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate
CID 14524778
(4E)-4-[(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dienylidene]-2,2,5,5-tetramethyloxolan-3-one
CID 144669969
Methyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate
CID 162923676

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methylidene]-2,2,5,5-tetramethyloxolan-3-one?
The IUPAC name of (4E)-4-[(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methylidene]-2,2,5,5-tetramethyloxolan-3-one (CID 142147874) is (4E)-4-[(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methylidene]-2,2,5,5-tetramethyloxolan-3-one.
What is the SMILES notation for (4E)-4-[(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methylidene]-2,2,5,5-tetramethyloxolan-3-one?
The canonical SMILES for (4E)-4-[(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methylidene]-2,2,5,5-tetramethyloxolan-3-one is COC1=CC=C(/C=C2/C(=O)C(C)(C)OC2(C)C)CC1C.
What is the InChIKey of (4E)-4-[(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methylidene]-2,2,5,5-tetramethyloxolan-3-one?
The InChIKey is WNLNNEGMDDHXDI-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H24O3/c1-11-9-12(7-8-14(11)19-6)10-13-15(18)17(4,5)20-16(13,2)3/h7-8,10-11H,9H2,1-6H3/b13-10-.
What are the key properties of (4E)-4-[(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methylidene]-2,2,5,5-tetramethyloxolan-3-one?
(4E)-4-[(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methylidene]-2,2,5,5-tetramethyloxolan-3-one has a molecular weight of 276.38 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methylidene]-2,2,5,5-tetramethyloxolan-3-one is sourced from PubChem (CID 142147874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).