methyl (E)-3-[2-methyl-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate

C16H22O2 — CID 143107011

IUPACmethyl (E)-3-[2-methyl-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate
SMILESCCC(C)(C)c1ccc(/C=C/C(=O)OC)c(C)c1
InChIInChI=1S/C16H22O2/c1-6-16(3,4)14-9-7-13(12(2)11-14)8-10-15(17)18-5/h7-11H,6H2,1-5H3/b10-8+
InChIKeyATHZHHASLGPHDR-CSKARUKUSA-N
MW246.35 g/mol
LogP3.87
Rot. Bonds4

About methyl (E)-3-[2-methyl-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate

methyl (E)-3-[2-methyl-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate (PubChem CID 143107011) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl (E)-3-[2-methyl-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-methyl-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate
PubChem CID143107011
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl (E)-3-[2-methyl-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate
SMILESCCC(C)(C)c1ccc(/C=C/C(=O)OC)c(C)c1
InChIInChI=1S/C16H22O2/c1-6-16(3,4)14-9-7-13(12(2)11-14)8-10-15(17)18-5/h7-11H,6H2,1-5H3/b10-8+
InChIKeyATHZHHASLGPHDR-CSKARUKUSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.87
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

methyl 3-(4-cyano-2-methylphenyl)prop-2-enoate
CID 71376177
methyl 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]prop-2-enoate
CID 76827244
methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate
CID 23003531
methyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate
CID 88844437
methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479615
methyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 168594620
ethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658
3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid
CID 169479183
methyl (E)-3-(4-formyl-3-methylphenyl)prop-2-enoate
CID 138643130
2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 153307223
methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate
CID 20596318
benzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate
CID 57431985

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-methyl-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-methyl-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate (CID 143107011) is methyl (E)-3-[2-methyl-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-methyl-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-methyl-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate is CCC(C)(C)c1ccc(/C=C/C(=O)OC)c(C)c1.
What is the InChIKey of methyl (E)-3-[2-methyl-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate?
The InChIKey is ATHZHHASLGPHDR-CSKARUKUSA-N. The full InChI is InChI=1S/C16H22O2/c1-6-16(3,4)14-9-7-13(12(2)11-14)8-10-15(17)18-5/h7-11H,6H2,1-5H3/b10-8+.
What are the key properties of methyl (E)-3-[2-methyl-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate?
methyl (E)-3-[2-methyl-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-methyl-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 143107011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).