methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate

C14H18O2 — CID 139892632

IUPACmethyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C14H18O2/c1-11(2)10-13-6-4-12(5-7-13)8-9-14(15)16-3/h4-9,11H,10H2,1-3H3
InChIKeyQJVTUQDXIBMWIC-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.07
Rot. Bonds4

About methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate

methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate (PubChem CID 139892632) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate
PubChem CID139892632
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namemethyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C14H18O2/c1-11(2)10-13-6-4-12(5-7-13)8-9-14(15)16-3/h4-9,11H,10H2,1-3H3
InChIKeyQJVTUQDXIBMWIC-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.07
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 (E)-3-[4-(2-oxoethyl)phenyl]prop-2-enoate
CID 10465506
methyl (E)-3-[4-(iodomethyl)phenyl]prop-2-enoate
CID 121222493
(E)-1-[4-(2-methylpropyl)phenyl]-3-[4-[(E)-3-[4-(2-methylpropyl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 21040458
methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate
CID 174680836
methyl (E)-3-[4-(isocyanomethyl)phenyl]prop-2-enoate
CID 20667127
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
N-(2,4-dimethoxyphenyl)-3-[4-(2-methylpropyl)phenyl]prop-2-enamide
CID 4093038
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
(E)-N-benzyl-3-[4-(2-methylpropyl)phenyl]prop-2-enamide
CID 6019548
methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate
CID 102327819

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate (CID 139892632) is methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(CC(C)C)cc1.
What is the InChIKey of methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate?
The InChIKey is QJVTUQDXIBMWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-11(2)10-13-6-4-12(5-7-13)8-9-14(15)16-3/h4-9,11H,10H2,1-3H3.
What are the key properties of methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate?
methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate has a molecular weight of 218.30 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate is sourced from PubChem (CID 139892632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).