ethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate

C21H30O3 — CID 10404397

IUPACethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate
SMILESCCC/C(=C\COCc1ccccc1)CC/C=C(\C)C(=O)OCC
InChIInChI=1S/C21H30O3/c1-4-10-19(14-9-11-18(3)21(22)24-5-2)15-16-23-17-20-12-7-6-8-13-20/h6-8,11-13,15H,4-5,9-10,14,16-17H2,1-3H3/b18-11+,19-15+
InChIKeyHOIZYAGGUWEWEO-CFBAGHHKSA-N
MW330.47 g/mol
LogP5.22
Rot. Bonds11

About ethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate

ethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate (PubChem CID 10404397) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is ethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate.

Molecular Properties

Compound Nameethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate
PubChem CID10404397
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Nameethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate
SMILESCCC/C(=C\COCc1ccccc1)CC/C=C(\C)C(=O)OCC
InChIInChI=1S/C21H30O3/c1-4-10-19(14-9-11-18(3)21(22)24-5-2)15-16-23-17-20-12-7-6-8-13-20/h6-8,11-13,15H,4-5,9-10,14,16-17H2,1-3H3/b18-11+,19-15+
InChIKeyHOIZYAGGUWEWEO-CFBAGHHKSA-N
XLogP5.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-5-phenylmethoxypent-2-enoate
CID 71337058
ethyl (E)-2-methyl-5-phenylmethoxypent-2-enoate
CID 11265152
(2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid
CID 66896956
benzyl 2-methyloct-2-enoate
CID 154247203
ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate
CID 100944476
benzyl 2-methylhenicos-2-enoate
CID 174383758
1-O-ethyl 8-O-methyl (2E,6Z)-2-methyl-6-propylocta-2,6-dienedioate
CID 10468246
ethyl 2-oxo-5-phenylmethoxypent-3-enoate
CID 71345997
(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
CID 10679113
ethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate
CID 57360752
3-bromobut-2-enoxymethylbenzene
CID 85427694
[(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene
CID 102293653

Frequently Asked Questions

What is the IUPAC name of ethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate?
The IUPAC name of ethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate (CID 10404397) is ethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate.
What is the SMILES notation for ethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate?
The canonical SMILES for ethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate is CCC/C(=C\COCc1ccccc1)CC/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate?
The InChIKey is HOIZYAGGUWEWEO-CFBAGHHKSA-N. The full InChI is InChI=1S/C21H30O3/c1-4-10-19(14-9-11-18(3)21(22)24-5-2)15-16-23-17-20-12-7-6-8-13-20/h6-8,11-13,15H,4-5,9-10,14,16-17H2,1-3H3/b18-11+,19-15+.
What are the key properties of ethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate?
ethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate has a molecular weight of 330.47 g/mol, XLogP of 5.22, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate is sourced from PubChem (CID 10404397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).