ethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate

C16H20O2 — CID 102172344

IUPACethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate
SMILESC=CCC/C(=C\c1cccc(C)c1)C(=O)OCC
InChIInChI=1S/C16H20O2/c1-4-6-10-15(16(17)18-5-2)12-14-9-7-8-13(3)11-14/h4,7-9,11-12H,1,5-6,10H2,2-3H3/b15-12+
InChIKeyLHQSADMOUCFLTF-NTCAYCPXSA-N
MW244.33 g/mol
LogP3.91
Rot. Bonds6

About ethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate

ethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate (PubChem CID 102172344) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is ethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate
PubChem CID102172344
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Nameethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate
SMILESC=CCC/C(=C\c1cccc(C)c1)C(=O)OCC
InChIInChI=1S/C16H20O2/c1-4-6-10-15(16(17)18-5-2)12-14-9-7-8-13(3)11-14/h4,7-9,11-12H,1,5-6,10H2,2-3H3/b15-12+
InChIKeyLHQSADMOUCFLTF-NTCAYCPXSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate
CID 46184019
ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate
CID 14812496
ethyl (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate
CID 23419513
4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
CID 139765791
ethyl 2-benzylidenedecanoate
CID 70212022
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617
1-(3-methylphenyl)hept-6-en-3-one
CID 105104547
3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 54425724
ethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate
CID 177480730
ethyl (2E)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate
CID 11172665
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
ethyl (2E)-2-[[4-[3-(methylamino)phenyl]phenyl]methylidene]pentanoate
CID 68957414

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate?
The IUPAC name of ethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate (CID 102172344) is ethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate.
What is the SMILES notation for ethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate?
The canonical SMILES for ethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate is C=CCC/C(=C\c1cccc(C)c1)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate?
The InChIKey is LHQSADMOUCFLTF-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H20O2/c1-4-6-10-15(16(17)18-5-2)12-14-9-7-8-13(3)11-14/h4,7-9,11-12H,1,5-6,10H2,2-3H3/b15-12+.
What are the key properties of ethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate?
ethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate has a molecular weight of 244.33 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate is sourced from PubChem (CID 102172344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).