methyl 2-(2-phenylethyl)but-2-enoate

C13H16O2 — CID 162347431

IUPACmethyl 2-(2-phenylethyl)but-2-enoate
SMILESCC=C(CCc1ccccc1)C(=O)OC
InChIInChI=1S/C13H16O2/c1-3-12(13(14)15-2)10-9-11-7-5-4-6-8-11/h3-8H,9-10H2,1-2H3
InChIKeyLRIPNUKSNQKGIF-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.74
Rot. Bonds4

About methyl 2-(2-phenylethyl)but-2-enoate

methyl 2-(2-phenylethyl)but-2-enoate (PubChem CID 162347431) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is methyl 2-(2-phenylethyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-(2-phenylethyl)but-2-enoate
PubChem CID162347431
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namemethyl 2-(2-phenylethyl)but-2-enoate
SMILESCC=C(CCc1ccccc1)C(=O)OC
InChIInChI=1S/C13H16O2/c1-3-12(13(14)15-2)10-9-11-7-5-4-6-8-11/h3-8H,9-10H2,1-2H3
InChIKeyLRIPNUKSNQKGIF-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.74
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 (Z)-3,5-diphenylpent-2-enoate
CID 118455591
methyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate
CID 10799648
(E)-N,N-diethyl-2-(2-phenylethyl)but-2-enamide
CID 11322547
methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate
CID 11984275
3-benzyl-4-methoxy-4-oxobut-2-enoic acid
CID 54199349
methyl (E)-3-methyl-2,5-diphenylpent-2-enoate
CID 135070973
1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate
CID 139293115
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
methyl 2-(2-aminoethyl)but-2-enoate
CID 57312138
methyl (Z)-3-methoxy-5-phenylpent-2-enoate
CID 101474318
3-ethoxycarbonyl-5-phenylpent-2-enoic acid
CID 54034231
methyl (E)-2-methyl-7-phenylhept-2-enoate
CID 10911424

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-phenylethyl)but-2-enoate?
The IUPAC name of methyl 2-(2-phenylethyl)but-2-enoate (CID 162347431) is methyl 2-(2-phenylethyl)but-2-enoate.
What is the SMILES notation for methyl 2-(2-phenylethyl)but-2-enoate?
The canonical SMILES for methyl 2-(2-phenylethyl)but-2-enoate is CC=C(CCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(2-phenylethyl)but-2-enoate?
The InChIKey is LRIPNUKSNQKGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-12(13(14)15-2)10-9-11-7-5-4-6-8-11/h3-8H,9-10H2,1-2H3.
What are the key properties of methyl 2-(2-phenylethyl)but-2-enoate?
methyl 2-(2-phenylethyl)but-2-enoate has a molecular weight of 204.27 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-phenylethyl)but-2-enoate is sourced from PubChem (CID 162347431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).