ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate

C17H24O4 — CID 142710756

IUPACethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate
SMILESCCCC/C(=C\c1ccc(OC)c(OC)c1)C(=O)OCC
InChIInChI=1S/C17H24O4/c1-5-7-8-14(17(18)21-6-2)11-13-9-10-15(19-3)16(12-13)20-4/h9-12H,5-8H2,1-4H3/b14-11+
InChIKeyIKOWECZBHAKSBN-SDNWHVSQSA-N
MW292.38 g/mol
LogP3.84
Rot. Bonds8

About ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate

ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate (PubChem CID 142710756) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate
PubChem CID142710756
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nameethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate
SMILESCCCC/C(=C\c1ccc(OC)c(OC)c1)C(=O)OCC
InChIInChI=1S/C17H24O4/c1-5-7-8-14(17(18)21-6-2)11-13-9-10-15(19-3)16(12-13)20-4/h9-12H,5-8H2,1-4H3/b14-11+
InChIKeyIKOWECZBHAKSBN-SDNWHVSQSA-N
XLogP3.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate
CID 85438887
ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate
CID 141175136
ethyl (Z)-3-(3-methoxy-4-propoxyphenyl)-2-methylprop-2-enoate
CID 104503660
ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
(2E)-2-[(3-methoxy-4-pentanoyloxyphenyl)methylidene]pentanoic acid
CID 70408287
ethyl 2-[(2,4,6-trimethoxyphenyl)methylidene]decanoate
CID 73040885
ethyl 2-benzylidenedecanoate
CID 70212022
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]pentanamide
CID 5381106
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate
CID 177384775
2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid
CID 123723408
(2E)-2-[(3-methoxy-4-octoxyphenyl)methylidene]-8-trichlorosilyloctanoic acid
CID 142687917

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate?
The IUPAC name of ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate (CID 142710756) is ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate.
What is the SMILES notation for ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate?
The canonical SMILES for ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate is CCCC/C(=C\c1ccc(OC)c(OC)c1)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate?
The InChIKey is IKOWECZBHAKSBN-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H24O4/c1-5-7-8-14(17(18)21-6-2)11-13-9-10-15(19-3)16(12-13)20-4/h9-12H,5-8H2,1-4H3/b14-11+.
What are the key properties of ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate?
ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate has a molecular weight of 292.38 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate is sourced from PubChem (CID 142710756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).