methyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate

C16H22O3 — CID 10730196

IUPACmethyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate
SMILESCCCC/C(C(=O)OC)=C(/C)c1ccc(OC)cc1
InChIInChI=1S/C16H22O3/c1-5-6-7-15(16(17)19-4)12(2)13-8-10-14(18-3)11-9-13/h8-11H,5-7H2,1-4H3/b15-12+
InChIKeyHWGCNPBUQYKTFL-NTCAYCPXSA-N
MW262.35 g/mol
LogP3.83
Rot. Bonds6

About methyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate

methyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate (PubChem CID 10730196) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate
PubChem CID10730196
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate
SMILESCCCC/C(C(=O)OC)=C(/C)c1ccc(OC)cc1
InChIInChI=1S/C16H22O3/c1-5-6-7-15(16(17)19-4)12(2)13-8-10-14(18-3)11-9-13/h8-11H,5-7H2,1-4H3/b15-12+
InChIKeyHWGCNPBUQYKTFL-NTCAYCPXSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methoxyphenyl)hexane-1,2-dione
CID 122382011
4-methoxy-N-pentanoylbenzamide
CID 175364766
(2Z)-2-[(4-acetyloxyphenyl)-(4-methoxyphenyl)methylidene]hexanoic acid
CID 134955624
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
ethyl (E)-3-(4-methoxyphenyl)-2-methylbut-2-enoate
CID 14981539
methyl (2Z)-2-(1-trimethylsilylethylidene)hexanoate
CID 102509976
methyl (Z)-3-(4-methoxyphenyl)-2-methylpent-2-enoate
CID 11053577
ethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate
CID 122402047
3-butoxy-1-(4-methoxyphenyl)propan-1-one
CID 115002247
4-methoxy-N-pentylbenzamide
CID 3113360
N-[(E)-1-(4-methoxyphenyl)propylideneamino]pentanamide
CID 6379049

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate?
The IUPAC name of methyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate (CID 10730196) is methyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate.
What is the SMILES notation for methyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate?
The canonical SMILES for methyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate is CCCC/C(C(=O)OC)=C(/C)c1ccc(OC)cc1.
What is the InChIKey of methyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate?
The InChIKey is HWGCNPBUQYKTFL-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H22O3/c1-5-6-7-15(16(17)19-4)12(2)13-8-10-14(18-3)11-9-13/h8-11H,5-7H2,1-4H3/b15-12+.
What are the key properties of methyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate?
methyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate has a molecular weight of 262.35 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate is sourced from PubChem (CID 10730196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).