ethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate

C20H28O3 — CID 102080513

IUPACethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate
SMILESCCOC(=O)/C=C/C(C)=C/CCCCCOCc1ccccc1
InChIInChI=1S/C20H28O3/c1-3-23-20(21)15-14-18(2)11-7-4-5-10-16-22-17-19-12-8-6-9-13-19/h6,8-9,11-15H,3-5,7,10,16-17H2,1-2H3/b15-14+,18-11+
InChIKeyWFCCSWUPZZSKAN-SIOPHSOFSA-N
MW316.44 g/mol
LogP4.83
Rot. Bonds11

About ethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate

ethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate (PubChem CID 102080513) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is ethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate
PubChem CID102080513
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Nameethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate
SMILESCCOC(=O)/C=C/C(C)=C/CCCCCOCc1ccccc1
InChIInChI=1S/C20H28O3/c1-3-23-20(21)15-14-18(2)11-7-4-5-10-16-22-17-19-12-8-6-9-13-19/h6,8-9,11-15H,3-5,7,10,16-17H2,1-2H3/b15-14+,18-11+
InChIKeyWFCCSWUPZZSKAN-SIOPHSOFSA-N
XLogP4.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzyl Benzoate
CID 2345
Benzyl acetate
CID 8785
Benzyl Cinnamate
CID 5273469
Methyl Benzoate
CID 7150
Crotoxyphos
CID 5371578
Butyl Benzoate
CID 8698
Hexyl benzoate
CID 23235
Di-(2-ethylhexyl) terephthalate
CID 22932
Propyl Benzoate
CID 16846
3-Phenylpropyl cinnamate
CID 5320530
3-Hexenyl benzoate, (3Z)-
CID 5367706
Ethyl Cinnamate
CID 637758

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate (CID 102080513) is ethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate is CCOC(=O)/C=C/C(C)=C/CCCCCOCc1ccccc1.
What is the InChIKey of ethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate?
The InChIKey is WFCCSWUPZZSKAN-SIOPHSOFSA-N. The full InChI is InChI=1S/C20H28O3/c1-3-23-20(21)15-14-18(2)11-7-4-5-10-16-22-17-19-12-8-6-9-13-19/h6,8-9,11-15H,3-5,7,10,16-17H2,1-2H3/b15-14+,18-11+.
What are the key properties of ethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate?
ethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate has a molecular weight of 316.44 g/mol, XLogP of 4.83, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate is sourced from PubChem (CID 102080513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).