ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate

C19H32O2 — CID 177396997

IUPACethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate
SMILESCCOC(=O)/C=C(/CC/C=C(\C)CCC=C(C)C)C(C)C
InChIInChI=1S/C19H32O2/c1-7-21-19(20)14-18(16(4)5)13-9-12-17(6)11-8-10-15(2)3/h10,12,14,16H,7-9,11,13H2,1-6H3/b17-12+,18-14-
InChIKeyFVRHAXJFCUZNOO-XFDFJKANSA-N
MW292.46 g/mol
LogP5.60
Rot. Bonds9

About ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate

ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate (PubChem CID 177396997) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate.

Molecular Properties

Compound Nameethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate
PubChem CID177396997
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Nameethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate
SMILESCCOC(=O)/C=C(/CC/C=C(\C)CCC=C(C)C)C(C)C
InChIInChI=1S/C19H32O2/c1-7-21-19(20)14-18(16(4)5)13-9-12-17(6)11-8-10-15(2)3/h10,12,14,16H,7-9,11,13H2,1-6H3/b17-12+,18-14-
InChIKeyFVRHAXJFCUZNOO-XFDFJKANSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
CID 2297686
ethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate
CID 101116690
ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate
CID 54454310
ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate
CID 135008239
ethyl (2E)-3,8-dimethylnona-2,7-dienoate
CID 129216296
ethyl (2E,5E)-6,10-dimethylundeca-2,5,9-trienoate
CID 10847442
ethyl (2Z,6E)-10,10-dimethoxy-3,7-dimethyldeca-2,6-dienoate
CID 14103326
ethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate
CID 163407308

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate?
The IUPAC name of ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate (CID 177396997) is ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate.
What is the SMILES notation for ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate?
The canonical SMILES for ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate is CCOC(=O)/C=C(/CC/C=C(\C)CCC=C(C)C)C(C)C.
What is the InChIKey of ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate?
The InChIKey is FVRHAXJFCUZNOO-XFDFJKANSA-N. The full InChI is InChI=1S/C19H32O2/c1-7-21-19(20)14-18(16(4)5)13-9-12-17(6)11-8-10-15(2)3/h10,12,14,16H,7-9,11,13H2,1-6H3/b17-12+,18-14-.
What are the key properties of ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate?
ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate has a molecular weight of 292.46 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate is sourced from PubChem (CID 177396997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).