[(E)-4,4-dimethyl-1-phenylpent-1-en-3-yl] 2-methylprop-2-enoate

C17H22O2 — CID 167189015

IUPAC[(E)-4,4-dimethyl-1-phenylpent-1-en-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(/C=C/c1ccccc1)C(C)(C)C
InChIInChI=1S/C17H22O2/c1-13(2)16(18)19-15(17(3,4)5)12-11-14-9-7-6-8-10-14/h6-12,15H,1H2,2-5H3/b12-11+
InChIKeyCUMFKUAWRXTURN-VAWYXSNFSA-N
MW258.36 g/mol
LogP4.23
Rot. Bonds4

About [(E)-4,4-dimethyl-1-phenylpent-1-en-3-yl] 2-methylprop-2-enoate

[(E)-4,4-dimethyl-1-phenylpent-1-en-3-yl] 2-methylprop-2-enoate (PubChem CID 167189015) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is [(E)-4,4-dimethyl-1-phenylpent-1-en-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(E)-4,4-dimethyl-1-phenylpent-1-en-3-yl] 2-methylprop-2-enoate
PubChem CID167189015
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name[(E)-4,4-dimethyl-1-phenylpent-1-en-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(/C=C/c1ccccc1)C(C)(C)C
InChIInChI=1S/C17H22O2/c1-13(2)16(18)19-15(17(3,4)5)12-11-14-9-7-6-8-10-14/h6-12,15H,1H2,2-5H3/b12-11+
InChIKeyCUMFKUAWRXTURN-VAWYXSNFSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.23
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

(4-methyl-1-phenylpent-1-en-3-yl) 2-methylprop-2-enoate
CID 68791034
[1-(dimethylamino)-3-phenylprop-2-enyl] 2-methylprop-2-enoate
CID 57228939
[(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate
CID 11808513
[(E)-3-oxo-5-phenylpent-4-en-2-yl] 2-methylprop-2-enoate
CID 21195052
(2-hydroxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 54174138
[(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate
CID 11488593
[4-(2-methylprop-2-enoyloxy)-6-phenylhex-5-enyl] 2-methylprop-2-enoate
CID 70229754
(2-phenoxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 175194257
[4-(2-phenylethenyl)phenyl] 2-methylprop-2-enoate
CID 54432121
2-methylprop-2-enoic acid;[(E)-2-phenylethenyl] 2-methylprop-2-enoate
CID 138598568
tert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate
CID 174854363
[3-(2-methylprop-2-enoyloxy)-5-[(E)-2-phenylethenyl]phenyl] 2-methylprop-2-enoate
CID 155004792

Frequently Asked Questions

What is the IUPAC name of [(E)-4,4-dimethyl-1-phenylpent-1-en-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [(E)-4,4-dimethyl-1-phenylpent-1-en-3-yl] 2-methylprop-2-enoate (CID 167189015) is [(E)-4,4-dimethyl-1-phenylpent-1-en-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(E)-4,4-dimethyl-1-phenylpent-1-en-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(E)-4,4-dimethyl-1-phenylpent-1-en-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(/C=C/c1ccccc1)C(C)(C)C.
What is the InChIKey of [(E)-4,4-dimethyl-1-phenylpent-1-en-3-yl] 2-methylprop-2-enoate?
The InChIKey is CUMFKUAWRXTURN-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H22O2/c1-13(2)16(18)19-15(17(3,4)5)12-11-14-9-7-6-8-10-14/h6-12,15H,1H2,2-5H3/b12-11+.
What are the key properties of [(E)-4,4-dimethyl-1-phenylpent-1-en-3-yl] 2-methylprop-2-enoate?
[(E)-4,4-dimethyl-1-phenylpent-1-en-3-yl] 2-methylprop-2-enoate has a molecular weight of 258.36 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4-dimethyl-1-phenylpent-1-en-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 167189015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).