methyl 2-ethyl-4-(2,4,5-trimethylphenyl)but-3-ynoate

C16H20O2 — CID 132532439

IUPACmethyl 2-ethyl-4-(2,4,5-trimethylphenyl)but-3-ynoate
SMILESCCC(C#Cc1cc(C)c(C)cc1C)C(=O)OC
InChIInChI=1S/C16H20O2/c1-6-14(16(17)18-5)7-8-15-10-12(3)11(2)9-13(15)4/h9-10,14H,6H2,1-5H3
InChIKeySSSBWCAVECGZGN-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.16
Rot. Bonds2

About methyl 2-ethyl-4-(2,4,5-trimethylphenyl)but-3-ynoate

methyl 2-ethyl-4-(2,4,5-trimethylphenyl)but-3-ynoate (PubChem CID 132532439) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 2-ethyl-4-(2,4,5-trimethylphenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(2,4,5-trimethylphenyl)but-3-ynoate
PubChem CID132532439
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Namemethyl 2-ethyl-4-(2,4,5-trimethylphenyl)but-3-ynoate
SMILESCCC(C#Cc1cc(C)c(C)cc1C)C(=O)OC
InChIInChI=1S/C16H20O2/c1-6-14(16(17)18-5)7-8-15-10-12(3)11(2)9-13(15)4/h9-10,14H,6H2,1-5H3
InChIKeySSSBWCAVECGZGN-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(2,4,5-trimethylphenyl)ethynyl]phenyl] 2-methylbutanoate
CID 22976479
methyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate
CID 116931289
phenyl 2-ethyl-4-phenylbut-3-ynoate
CID 132532446
methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate
CID 116945983
methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate
CID 60781980
methyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate
CID 116931426
2-methoxy-1-(2,4,5-trimethylphenyl)butan-1-one
CID 116707254
2-cyano-N-(4-methoxy-2,5-dimethylphenyl)-N-methylbutanamide
CID 115188213
methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002
methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate
CID 116931262
methyl 2-(5-chloro-4-methoxy-2-methylphenyl)butanoate
CID 116964394
methyl 2-(4,5-dimethyl-2-pent-1-ynylphenyl)-2-oxoacetate
CID 155772709

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(2,4,5-trimethylphenyl)but-3-ynoate?
The IUPAC name of methyl 2-ethyl-4-(2,4,5-trimethylphenyl)but-3-ynoate (CID 132532439) is methyl 2-ethyl-4-(2,4,5-trimethylphenyl)but-3-ynoate.
What is the SMILES notation for methyl 2-ethyl-4-(2,4,5-trimethylphenyl)but-3-ynoate?
The canonical SMILES for methyl 2-ethyl-4-(2,4,5-trimethylphenyl)but-3-ynoate is CCC(C#Cc1cc(C)c(C)cc1C)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(2,4,5-trimethylphenyl)but-3-ynoate?
The InChIKey is SSSBWCAVECGZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-6-14(16(17)18-5)7-8-15-10-12(3)11(2)9-13(15)4/h9-10,14H,6H2,1-5H3.
What are the key properties of methyl 2-ethyl-4-(2,4,5-trimethylphenyl)but-3-ynoate?
methyl 2-ethyl-4-(2,4,5-trimethylphenyl)but-3-ynoate has a molecular weight of 244.33 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(2,4,5-trimethylphenyl)but-3-ynoate is sourced from PubChem (CID 132532439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).