ethyl (2E,4E)-3-methyl-9-oxo-6-propan-2-yldeca-2,4-dienoate

C16H26O3 — CID 5363613

IUPACethyl (2E,4E)-3-methyl-9-oxo-6-propan-2-yldeca-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/C(CCC(C)=O)C(C)C
InChIInChI=1S/C16H26O3/c1-6-19-16(18)11-13(4)7-9-15(12(2)3)10-8-14(5)17/h7,9,11-12,15H,6,8,10H2,1-5H3/b9-7+,13-11+
InChIKeyFXASKNZZPYEXCN-PTSVWTKZSA-N
MW266.38 g/mol
LogP3.69
Rot. Bonds8

About ethyl (2E,4E)-3-methyl-9-oxo-6-propan-2-yldeca-2,4-dienoate

ethyl (2E,4E)-3-methyl-9-oxo-6-propan-2-yldeca-2,4-dienoate (PubChem CID 5363613) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl (2E,4E)-3-methyl-9-oxo-6-propan-2-yldeca-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-3-methyl-9-oxo-6-propan-2-yldeca-2,4-dienoate
PubChem CID5363613
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl (2E,4E)-3-methyl-9-oxo-6-propan-2-yldeca-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/C(CCC(C)=O)C(C)C
InChIInChI=1S/C16H26O3/c1-6-19-16(18)11-13(4)7-9-15(12(2)3)10-8-14(5)17/h7,9,11-12,15H,6,8,10H2,1-5H3/b9-7+,13-11+
InChIKeyFXASKNZZPYEXCN-PTSVWTKZSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.69
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'}

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Related Compounds

Hydroprene
CID 5372477
S-Hydroprene
CID 5282198
Heteranthin
CID 16083083
methyl (2E,4E,6E)-7-[(1S,4aS,8aR)-2-acetyl-3,6-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoate
CID 168297234
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,6,6-tetramethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 9928019
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10021965
Methyl-4-oxoretinoate
CID 10381862
propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 14309001
2-Methylpropyl (2E,4E)-3,7,11-trimethyl-2,4-dodecadienoate
CID 14923836
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 19891744
methyl (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 19891745
ethyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate
CID 21437584

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-3-methyl-9-oxo-6-propan-2-yldeca-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-3-methyl-9-oxo-6-propan-2-yldeca-2,4-dienoate (CID 5363613) is ethyl (2E,4E)-3-methyl-9-oxo-6-propan-2-yldeca-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-3-methyl-9-oxo-6-propan-2-yldeca-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-3-methyl-9-oxo-6-propan-2-yldeca-2,4-dienoate is CCOC(=O)/C=C(C)/C=C/C(CCC(C)=O)C(C)C.
What is the InChIKey of ethyl (2E,4E)-3-methyl-9-oxo-6-propan-2-yldeca-2,4-dienoate?
The InChIKey is FXASKNZZPYEXCN-PTSVWTKZSA-N. The full InChI is InChI=1S/C16H26O3/c1-6-19-16(18)11-13(4)7-9-15(12(2)3)10-8-14(5)17/h7,9,11-12,15H,6,8,10H2,1-5H3/b9-7+,13-11+.
What are the key properties of ethyl (2E,4E)-3-methyl-9-oxo-6-propan-2-yldeca-2,4-dienoate?
ethyl (2E,4E)-3-methyl-9-oxo-6-propan-2-yldeca-2,4-dienoate has a molecular weight of 266.38 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-3-methyl-9-oxo-6-propan-2-yldeca-2,4-dienoate is sourced from PubChem (CID 5363613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).