(3-methyl-5-phenylpentyl) (E)-2-methyl-3-(2-methylphenyl)prop-2-enoate

C23H28O2 — CID 70917052

IUPAC(3-methyl-5-phenylpentyl) (E)-2-methyl-3-(2-methylphenyl)prop-2-enoate
SMILESC/C(=C\c1ccccc1C)C(=O)OCCC(C)CCc1ccccc1
InChIInChI=1S/C23H28O2/c1-18(13-14-21-10-5-4-6-11-21)15-16-25-23(24)20(3)17-22-12-8-7-9-19(22)2/h4-12,17-18H,13-16H2,1-3H3/b20-17+
InChIKeyOCQVEBSEAMZXOD-LVZFUZTISA-N
MW336.48 g/mol
LogP5.60
Rot. Bonds8

About (3-methyl-5-phenylpentyl) (E)-2-methyl-3-(2-methylphenyl)prop-2-enoate

(3-methyl-5-phenylpentyl) (E)-2-methyl-3-(2-methylphenyl)prop-2-enoate (PubChem CID 70917052) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (3-methyl-5-phenylpentyl) (E)-2-methyl-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-methyl-5-phenylpentyl) (E)-2-methyl-3-(2-methylphenyl)prop-2-enoate
PubChem CID70917052
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name(3-methyl-5-phenylpentyl) (E)-2-methyl-3-(2-methylphenyl)prop-2-enoate
SMILESC/C(=C\c1ccccc1C)C(=O)OCCC(C)CCc1ccccc1
InChIInChI=1S/C23H28O2/c1-18(13-14-21-10-5-4-6-11-21)15-16-25-23(24)20(3)17-22-12-8-7-9-19(22)2/h4-12,17-18H,13-16H2,1-3H3/b20-17+
InChIKeyOCQVEBSEAMZXOD-LVZFUZTISA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.60
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

2-phenylethyl 2-methyl-5-phenylpent-2-enoate
CID 174876813
2,3-dihydroxypropyl (3-methyl-5-phenylpentyl) carbonate
CID 11358399
2-acetyloxyethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate
CID 139889525
2,4-dimethyl-6-phenylhexanoic acid
CID 174481116
3-methyl-5-phenylpentanamide
CID 66761020
2-aminoethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate
CID 139677366
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-phenylprop-2-enoate
CID 70124649
acetyl 2-methyl-4-phenylbutanoate
CID 174376937
ethyl (Z)-2-amino-3-(2-methylphenyl)prop-2-enoate
CID 12904653
ethyl (E)-2-methyl-3-naphthalen-1-ylprop-2-enoate
CID 88621267
3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid
CID 175955108

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-phenylpentyl) (E)-2-methyl-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of (3-methyl-5-phenylpentyl) (E)-2-methyl-3-(2-methylphenyl)prop-2-enoate (CID 70917052) is (3-methyl-5-phenylpentyl) (E)-2-methyl-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for (3-methyl-5-phenylpentyl) (E)-2-methyl-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for (3-methyl-5-phenylpentyl) (E)-2-methyl-3-(2-methylphenyl)prop-2-enoate is C/C(=C\c1ccccc1C)C(=O)OCCC(C)CCc1ccccc1.
What is the InChIKey of (3-methyl-5-phenylpentyl) (E)-2-methyl-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is OCQVEBSEAMZXOD-LVZFUZTISA-N. The full InChI is InChI=1S/C23H28O2/c1-18(13-14-21-10-5-4-6-11-21)15-16-25-23(24)20(3)17-22-12-8-7-9-19(22)2/h4-12,17-18H,13-16H2,1-3H3/b20-17+.
What are the key properties of (3-methyl-5-phenylpentyl) (E)-2-methyl-3-(2-methylphenyl)prop-2-enoate?
(3-methyl-5-phenylpentyl) (E)-2-methyl-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 336.48 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-phenylpentyl) (E)-2-methyl-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 70917052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).