methyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate

C18H24O3 — CID 139785086

IUPACmethyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate
SMILESCCCCCC(=C\c1ccccc1)/C=C(/OC)C(=O)OC
InChIInChI=1S/C18H24O3/c1-4-5-7-12-16(13-15-10-8-6-9-11-15)14-17(20-2)18(19)21-3/h6,8-11,13-14H,4-5,7,12H2,1-3H3/b16-13+,17-14+
InChIKeySPHGPWBMBMSISB-DISAMGIASA-N
MW288.39 g/mol
LogP4.35
Rot. Bonds8

About methyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate

methyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate (PubChem CID 139785086) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate.

Molecular Properties

Compound Namemethyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate
PubChem CID139785086
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Namemethyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate
SMILESCCCCCC(=C\c1ccccc1)/C=C(/OC)C(=O)OC
InChIInChI=1S/C18H24O3/c1-4-5-7-12-16(13-15-10-8-6-9-11-15)14-17(20-2)18(19)21-3/h6,8-11,13-14H,4-5,7,12H2,1-3H3/b16-13+,17-14+
InChIKeySPHGPWBMBMSISB-DISAMGIASA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

decyl 2-methoxy-3-phenylprop-2-enoate
CID 164571010
methyl N-[(E)-[(2E)-2-benzylideneheptylidene]amino]carbamate
CID 18206230
(E,4Z)-4-benzylidene-2-methyldec-2-en-1-ol
CID 135262709
zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)
CID 158496796
(2E)-2-benzylideneheptanoic acid
CID 14318164
2-methoxy-N-octyl-3-phenylprop-2-enamide
CID 69178102
2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate
CID 162017685
(NZ)-N-[(2E)-2-benzylideneheptylidene]hydroxylamine
CID 5356023
methyl (E,4E)-2-methoxy-4-[(4-methoxyphenyl)methylidene]hex-2-enoate
CID 139785089
ethyl 2-benzylidenedecanoate
CID 70212022
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
3-benzylideneoctanoate
CID 20981574

Frequently Asked Questions

What is the IUPAC name of methyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate?
The IUPAC name of methyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate (CID 139785086) is methyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate.
What is the SMILES notation for methyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate?
The canonical SMILES for methyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate is CCCCCC(=C\c1ccccc1)/C=C(/OC)C(=O)OC.
What is the InChIKey of methyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate?
The InChIKey is SPHGPWBMBMSISB-DISAMGIASA-N. The full InChI is InChI=1S/C18H24O3/c1-4-5-7-12-16(13-15-10-8-6-9-11-15)14-17(20-2)18(19)21-3/h6,8-11,13-14H,4-5,7,12H2,1-3H3/b16-13+,17-14+.
What are the key properties of methyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate?
methyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate has a molecular weight of 288.39 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate is sourced from PubChem (CID 139785086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).