1-phenylbut-1-en-2-yl 2-methylprop-2-enoate

C14H16O2 — CID 175009492

IUPAC1-phenylbut-1-en-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=Cc1ccccc1)CC
InChIInChI=1S/C14H16O2/c1-4-13(16-14(15)11(2)3)10-12-8-6-5-7-9-12/h5-10H,2,4H2,1,3H3
InChIKeyVDHKKYNUGWTULR-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.56
Rot. Bonds4

About 1-phenylbut-1-en-2-yl 2-methylprop-2-enoate

1-phenylbut-1-en-2-yl 2-methylprop-2-enoate (PubChem CID 175009492) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-phenylbut-1-en-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-phenylbut-1-en-2-yl 2-methylprop-2-enoate
PubChem CID175009492
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name1-phenylbut-1-en-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=Cc1ccccc1)CC
InChIInChI=1S/C14H16O2/c1-4-13(16-14(15)11(2)3)10-12-8-6-5-7-9-12/h5-10H,2,4H2,1,3H3
InChIKeyVDHKKYNUGWTULR-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-phenylprop-2-enoate
CID 70124649
bis(2-methylprop-2-enoyl) (Z)-but-2-enedioate;styrene
CID 87485822
2-methylprop-2-enoic acid;[(E)-2-phenylethenyl] 2-methylprop-2-enoate
CID 138598568
hexan-1-ol;2-(1-phenylbut-1-en-2-yloxy)but-1-enylbenzene
CID 175128455
[(1E,3E)-3-acetyloxy-1,4-diphenylbuta-1,3-dien-2-yl] acetate
CID 102523704
5-methyl-6-phenylhex-5-en-3-one
CID 71411119
2-methylprop-2-enoic acid;3-phenylprop-2-enyl 2-methylprop-2-enoate
CID 137350549
phenyl 2-methylprop-2-enoate;styrene
CID 22227486
[4-(2-phenylethenyl)phenyl] 2-methylprop-2-enoate
CID 54432121
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
CID 159846921
2-methylprop-2-enoyl 3-(4-fluorophenyl)-2-methylprop-2-enoate
CID 174495594

Frequently Asked Questions

What is the IUPAC name of 1-phenylbut-1-en-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-phenylbut-1-en-2-yl 2-methylprop-2-enoate (CID 175009492) is 1-phenylbut-1-en-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-phenylbut-1-en-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-phenylbut-1-en-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(=Cc1ccccc1)CC.
What is the InChIKey of 1-phenylbut-1-en-2-yl 2-methylprop-2-enoate?
The InChIKey is VDHKKYNUGWTULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-4-13(16-14(15)11(2)3)10-12-8-6-5-7-9-12/h5-10H,2,4H2,1,3H3.
What are the key properties of 1-phenylbut-1-en-2-yl 2-methylprop-2-enoate?
1-phenylbut-1-en-2-yl 2-methylprop-2-enoate has a molecular weight of 216.28 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbut-1-en-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 175009492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).