methyl 2-[2-(3-methylphenyl)ethenylidene]hexanoate

C16H20O2 — CID 102499654

IUPACmethyl 2-[2-(3-methylphenyl)ethenylidene]hexanoate
SMILESCCCCC(=C=Cc1cccc(C)c1)C(=O)OC
InChIInChI=1S/C16H20O2/c1-4-5-9-15(16(17)18-3)11-10-14-8-6-7-13(2)12-14/h6-8,10,12H,4-5,9H2,1-3H3
InChIKeyUOFMNANKFOWKCF-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.90
Rot. Bonds5

About methyl 2-[2-(3-methylphenyl)ethenylidene]hexanoate

methyl 2-[2-(3-methylphenyl)ethenylidene]hexanoate (PubChem CID 102499654) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 2-[2-(3-methylphenyl)ethenylidene]hexanoate.

Molecular Properties

Compound Namemethyl 2-[2-(3-methylphenyl)ethenylidene]hexanoate
PubChem CID102499654
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Namemethyl 2-[2-(3-methylphenyl)ethenylidene]hexanoate
SMILESCCCCC(=C=Cc1cccc(C)c1)C(=O)OC
InChIInChI=1S/C16H20O2/c1-4-5-9-15(16(17)18-3)11-10-14-8-6-7-13(2)12-14/h6-8,10,12H,4-5,9H2,1-3H3
InChIKeyUOFMNANKFOWKCF-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-hexyl-2-(3-methylphenyl)ethenimine
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ethyl 4-(3-methoxyphenyl)-2-methylbuta-2,3-dienoate
CID 117059022
1-[(4E)-3-butyl-4-ethylhepta-1,2,4-trienyl]-4-methylbenzene
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ethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate
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5,9-bis(3-methylphenyl)trideca-5,8-dien-7-one
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methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate
CID 96561918
N-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]pentanamide
CID 110822925
ethyl N-[(3-methylphenyl)methylideneamino]carbamate
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methyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate
CID 10331988

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-methylphenyl)ethenylidene]hexanoate?
The IUPAC name of methyl 2-[2-(3-methylphenyl)ethenylidene]hexanoate (CID 102499654) is methyl 2-[2-(3-methylphenyl)ethenylidene]hexanoate.
What is the SMILES notation for methyl 2-[2-(3-methylphenyl)ethenylidene]hexanoate?
The canonical SMILES for methyl 2-[2-(3-methylphenyl)ethenylidene]hexanoate is CCCCC(=C=Cc1cccc(C)c1)C(=O)OC.
What is the InChIKey of methyl 2-[2-(3-methylphenyl)ethenylidene]hexanoate?
The InChIKey is UOFMNANKFOWKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-4-5-9-15(16(17)18-3)11-10-14-8-6-7-13(2)12-14/h6-8,10,12H,4-5,9H2,1-3H3.
What are the key properties of methyl 2-[2-(3-methylphenyl)ethenylidene]hexanoate?
methyl 2-[2-(3-methylphenyl)ethenylidene]hexanoate has a molecular weight of 244.33 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-methylphenyl)ethenylidene]hexanoate is sourced from PubChem (CID 102499654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).