ethane;(4E)-4-[(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dienylidene]-2,2,5,5-tetramethyloxolan-3-one

C19H32O3 — CID 144669968

IUPACethane;(4E)-4-[(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dienylidene]-2,2,5,5-tetramethyloxolan-3-one
SMILESCC.CCC(=C\C=C(/C)OC)/C=C1/C(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C17H26O3.C2H6/c1-8-13(10-9-12(2)19-7)11-14-15(18)17(5,6)20-16(14,3)4;1-2/h9-11H,8H2,1-7H3;1-2H3/b12-9+,13-10+,14-11-;
InChIKeyIBLMBXNKVXJARZ-AHCMMIGASA-N
MW308.46 g/mol
LogP4.98
Rot. Bonds4

About ethane;(4E)-4-[(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dienylidene]-2,2,5,5-tetramethyloxolan-3-one

ethane;(4E)-4-[(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dienylidene]-2,2,5,5-tetramethyloxolan-3-one (PubChem CID 144669968) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is ethane;(4E)-4-[(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dienylidene]-2,2,5,5-tetramethyloxolan-3-one.

Molecular Properties

Compound Nameethane;(4E)-4-[(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dienylidene]-2,2,5,5-tetramethyloxolan-3-one
PubChem CID144669968
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Nameethane;(4E)-4-[(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dienylidene]-2,2,5,5-tetramethyloxolan-3-one
SMILESCC.CCC(=C\C=C(/C)OC)/C=C1/C(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C17H26O3.C2H6/c1-8-13(10-9-12(2)19-7)11-14-15(18)17(5,6)20-16(14,3)4;1-2/h9-11H,8H2,1-7H3;1-2H3/b12-9+,13-10+,14-11-;
InChIKeyIBLMBXNKVXJARZ-AHCMMIGASA-N
XLogP4.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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
4-(3-Cyclohepta-1,3,6-trien-1-yloxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one
CID 126495450
(4E)-4-ethylidene-2,2,5,5-tetramethyloxolan-3-one
CID 129015161
(4E)-4-[(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methylidene]-2,2,5,5-tetramethyloxolan-3-one
CID 142147874
(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
(5Z)-2,2-dimethyl-4-methylidene-5-[(Z)-1-prop-1-en-2-yloxypent-2-en-4-ynylidene]oxolan-3-one
CID 143026298
(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 ethane;(4E)-4-[(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dienylidene]-2,2,5,5-tetramethyloxolan-3-one?
The IUPAC name of ethane;(4E)-4-[(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dienylidene]-2,2,5,5-tetramethyloxolan-3-one (CID 144669968) is ethane;(4E)-4-[(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dienylidene]-2,2,5,5-tetramethyloxolan-3-one.
What is the SMILES notation for ethane;(4E)-4-[(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dienylidene]-2,2,5,5-tetramethyloxolan-3-one?
The canonical SMILES for ethane;(4E)-4-[(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dienylidene]-2,2,5,5-tetramethyloxolan-3-one is CC.CCC(=C\C=C(/C)OC)/C=C1/C(=O)C(C)(C)OC1(C)C.
What is the InChIKey of ethane;(4E)-4-[(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dienylidene]-2,2,5,5-tetramethyloxolan-3-one?
The InChIKey is IBLMBXNKVXJARZ-AHCMMIGASA-N. The full InChI is InChI=1S/C17H26O3.C2H6/c1-8-13(10-9-12(2)19-7)11-14-15(18)17(5,6)20-16(14,3)4;1-2/h9-11H,8H2,1-7H3;1-2H3/b12-9+,13-10+,14-11-;.
What are the key properties of ethane;(4E)-4-[(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dienylidene]-2,2,5,5-tetramethyloxolan-3-one?
ethane;(4E)-4-[(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dienylidene]-2,2,5,5-tetramethyloxolan-3-one has a molecular weight of 308.46 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E)-4-[(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dienylidene]-2,2,5,5-tetramethyloxolan-3-one is sourced from PubChem (CID 144669968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).