ethyl (2E,4E,6E)-3,7-dimethyl-8-(1-methyl-2-oxocyclohexyl)octa-2,4,6-trienoate

C19H28O3 — CID 134864476

IUPACethyl (2E,4E,6E)-3,7-dimethyl-8-(1-methyl-2-oxocyclohexyl)octa-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(\C)CC1(C)CCCCC1=O
InChIInChI=1S/C19H28O3/c1-5-22-18(21)13-15(2)9-8-10-16(3)14-19(4)12-7-6-11-17(19)20/h8-10,13H,5-7,11-12,14H2,1-4H3/b9-8+,15-13+,16-10+
InChIKeyNDFNVWVPLOFTTD-KWSORBODSA-N
MW304.43 g/mol
LogP4.54
Rot. Bonds6

About ethyl (2E,4E,6E)-3,7-dimethyl-8-(1-methyl-2-oxocyclohexyl)octa-2,4,6-trienoate

ethyl (2E,4E,6E)-3,7-dimethyl-8-(1-methyl-2-oxocyclohexyl)octa-2,4,6-trienoate (PubChem CID 134864476) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is ethyl (2E,4E,6E)-3,7-dimethyl-8-(1-methyl-2-oxocyclohexyl)octa-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E)-3,7-dimethyl-8-(1-methyl-2-oxocyclohexyl)octa-2,4,6-trienoate
PubChem CID134864476
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Nameethyl (2E,4E,6E)-3,7-dimethyl-8-(1-methyl-2-oxocyclohexyl)octa-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(\C)CC1(C)CCCCC1=O
InChIInChI=1S/C19H28O3/c1-5-22-18(21)13-15(2)9-8-10-16(3)14-19(4)12-7-6-11-17(19)20/h8-10,13H,5-7,11-12,14H2,1-4H3/b9-8+,15-13+,16-10+
InChIKeyNDFNVWVPLOFTTD-KWSORBODSA-N
XLogP4.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2E,4E,6E)-3,7-dimethyl-8-(1-methyl-2-oxocyclohexyl)octa-2,4,6-trienoate with MolForge

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Launch Full Analysis

Related Compounds

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all-trans-Carophyll yellow
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4-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
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CID 6505370
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CID 5466577
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CID 25054592
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CID 11338503

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E)-3,7-dimethyl-8-(1-methyl-2-oxocyclohexyl)octa-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6E)-3,7-dimethyl-8-(1-methyl-2-oxocyclohexyl)octa-2,4,6-trienoate (CID 134864476) is ethyl (2E,4E,6E)-3,7-dimethyl-8-(1-methyl-2-oxocyclohexyl)octa-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E)-3,7-dimethyl-8-(1-methyl-2-oxocyclohexyl)octa-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E)-3,7-dimethyl-8-(1-methyl-2-oxocyclohexyl)octa-2,4,6-trienoate is CCOC(=O)/C=C(C)/C=C/C=C(\C)CC1(C)CCCCC1=O.
What is the InChIKey of ethyl (2E,4E,6E)-3,7-dimethyl-8-(1-methyl-2-oxocyclohexyl)octa-2,4,6-trienoate?
The InChIKey is NDFNVWVPLOFTTD-KWSORBODSA-N. The full InChI is InChI=1S/C19H28O3/c1-5-22-18(21)13-15(2)9-8-10-16(3)14-19(4)12-7-6-11-17(19)20/h8-10,13H,5-7,11-12,14H2,1-4H3/b9-8+,15-13+,16-10+.
What are the key properties of ethyl (2E,4E,6E)-3,7-dimethyl-8-(1-methyl-2-oxocyclohexyl)octa-2,4,6-trienoate?
ethyl (2E,4E,6E)-3,7-dimethyl-8-(1-methyl-2-oxocyclohexyl)octa-2,4,6-trienoate has a molecular weight of 304.43 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E)-3,7-dimethyl-8-(1-methyl-2-oxocyclohexyl)octa-2,4,6-trienoate is sourced from PubChem (CID 134864476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).