ethyl (2Z,4E,8E)-3-methyl-7-methylidene-9-phenylnona-2,4,8-trienoate

C19H22O2 — CID 101156784

IUPACethyl (2Z,4E,8E)-3-methyl-7-methylidene-9-phenylnona-2,4,8-trienoate
SMILESC=C(/C=C/c1ccccc1)C/C=C/C(C)=C\C(=O)OCC
InChIInChI=1S/C19H22O2/c1-4-21-19(20)15-17(3)10-8-9-16(2)13-14-18-11-6-5-7-12-18/h5-8,10-15H,2,4,9H2,1,3H3/b10-8+,14-13+,17-15-
InChIKeyUYYIWOMAVUFJRC-INGHAAELSA-N
MW282.38 g/mol
LogP4.71
Rot. Bonds7

About ethyl (2Z,4E,8E)-3-methyl-7-methylidene-9-phenylnona-2,4,8-trienoate

ethyl (2Z,4E,8E)-3-methyl-7-methylidene-9-phenylnona-2,4,8-trienoate (PubChem CID 101156784) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl (2Z,4E,8E)-3-methyl-7-methylidene-9-phenylnona-2,4,8-trienoate.

Molecular Properties

Compound Nameethyl (2Z,4E,8E)-3-methyl-7-methylidene-9-phenylnona-2,4,8-trienoate
PubChem CID101156784
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Nameethyl (2Z,4E,8E)-3-methyl-7-methylidene-9-phenylnona-2,4,8-trienoate
SMILESC=C(/C=C/c1ccccc1)C/C=C/C(C)=C\C(=O)OCC
InChIInChI=1S/C19H22O2/c1-4-21-19(20)15-17(3)10-8-9-16(2)13-14-18-11-6-5-7-12-18/h5-8,10-15H,2,4,9H2,1,3H3/b10-8+,14-13+,17-15-
InChIKeyUYYIWOMAVUFJRC-INGHAAELSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
3-methylidenehepta-1,5-dienylbenzene
CID 90998971
ethyl (E)-3-[(Z)-4-phenylbut-3-enoxy]but-2-enoate
CID 71505275
ethyl (2Z,4E)-5-phenyl-3-phenylsulfanylpenta-2,4-dienoate
CID 132501403
ethyl 2-methylidene-4-phenylbut-3-enoate
CID 54282000
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
CID 134982649
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
ethyl prop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid
CID 67416280
ethyl acetate;stilbene
CID 159556390
ethyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate
CID 14940603
ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene
CID 174846165

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E,8E)-3-methyl-7-methylidene-9-phenylnona-2,4,8-trienoate?
The IUPAC name of ethyl (2Z,4E,8E)-3-methyl-7-methylidene-9-phenylnona-2,4,8-trienoate (CID 101156784) is ethyl (2Z,4E,8E)-3-methyl-7-methylidene-9-phenylnona-2,4,8-trienoate.
What is the SMILES notation for ethyl (2Z,4E,8E)-3-methyl-7-methylidene-9-phenylnona-2,4,8-trienoate?
The canonical SMILES for ethyl (2Z,4E,8E)-3-methyl-7-methylidene-9-phenylnona-2,4,8-trienoate is C=C(/C=C/c1ccccc1)C/C=C/C(C)=C\C(=O)OCC.
What is the InChIKey of ethyl (2Z,4E,8E)-3-methyl-7-methylidene-9-phenylnona-2,4,8-trienoate?
The InChIKey is UYYIWOMAVUFJRC-INGHAAELSA-N. The full InChI is InChI=1S/C19H22O2/c1-4-21-19(20)15-17(3)10-8-9-16(2)13-14-18-11-6-5-7-12-18/h5-8,10-15H,2,4,9H2,1,3H3/b10-8+,14-13+,17-15-.
What are the key properties of ethyl (2Z,4E,8E)-3-methyl-7-methylidene-9-phenylnona-2,4,8-trienoate?
ethyl (2Z,4E,8E)-3-methyl-7-methylidene-9-phenylnona-2,4,8-trienoate has a molecular weight of 282.38 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E,8E)-3-methyl-7-methylidene-9-phenylnona-2,4,8-trienoate is sourced from PubChem (CID 101156784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).