[2-methyl-3-[4-(2-methylpropyl)phenyl]prop-1-enyl] benzoate

C21H24O2 — CID 159654601

IUPAC[2-methyl-3-[4-(2-methylpropyl)phenyl]prop-1-enyl] benzoate
SMILESCC(=COC(=O)c1ccccc1)Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C21H24O2/c1-16(2)13-18-9-11-19(12-10-18)14-17(3)15-23-21(22)20-7-5-4-6-8-20/h4-12,15-16H,13-14H2,1-3H3
InChIKeyPWBMBEQRQASCKM-UHFFFAOYSA-N
MW308.42 g/mol
LogP5.19
Rot. Bonds6

About [2-methyl-3-[4-(2-methylpropyl)phenyl]prop-1-enyl] benzoate

[2-methyl-3-[4-(2-methylpropyl)phenyl]prop-1-enyl] benzoate (PubChem CID 159654601) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is [2-methyl-3-[4-(2-methylpropyl)phenyl]prop-1-enyl] benzoate.

Molecular Properties

Compound Name[2-methyl-3-[4-(2-methylpropyl)phenyl]prop-1-enyl] benzoate
PubChem CID159654601
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name[2-methyl-3-[4-(2-methylpropyl)phenyl]prop-1-enyl] benzoate
SMILESCC(=COC(=O)c1ccccc1)Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C21H24O2/c1-16(2)13-18-9-11-19(12-10-18)14-17(3)15-23-21(22)20-7-5-4-6-8-20/h4-12,15-16H,13-14H2,1-3H3
InChIKeyPWBMBEQRQASCKM-UHFFFAOYSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-3-phenylprop-1-enyl) benzoate
CID 154172802
2-methylprop-1-enyl benzoate
CID 10487501
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
amino 4-(2-methylpropyl)benzoate
CID 163714335
bis[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl] butanedioate
CID 70223360
[2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate
CID 67424956
formic acid;2-methylpropylbenzene
CID 162001374
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate
CID 8956768
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
ethenyl benzoate;2-methylprop-1-ene
CID 174957134
2-[4-(2-methylpropyl)phenyl]-N-(1-phenylethyl)acetamide
CID 86249193
[2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate
CID 67424849

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[4-(2-methylpropyl)phenyl]prop-1-enyl] benzoate?
The IUPAC name of [2-methyl-3-[4-(2-methylpropyl)phenyl]prop-1-enyl] benzoate (CID 159654601) is [2-methyl-3-[4-(2-methylpropyl)phenyl]prop-1-enyl] benzoate.
What is the SMILES notation for [2-methyl-3-[4-(2-methylpropyl)phenyl]prop-1-enyl] benzoate?
The canonical SMILES for [2-methyl-3-[4-(2-methylpropyl)phenyl]prop-1-enyl] benzoate is CC(=COC(=O)c1ccccc1)Cc1ccc(CC(C)C)cc1.
What is the InChIKey of [2-methyl-3-[4-(2-methylpropyl)phenyl]prop-1-enyl] benzoate?
The InChIKey is PWBMBEQRQASCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-16(2)13-18-9-11-19(12-10-18)14-17(3)15-23-21(22)20-7-5-4-6-8-20/h4-12,15-16H,13-14H2,1-3H3.
What are the key properties of [2-methyl-3-[4-(2-methylpropyl)phenyl]prop-1-enyl] benzoate?
[2-methyl-3-[4-(2-methylpropyl)phenyl]prop-1-enyl] benzoate has a molecular weight of 308.42 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[4-(2-methylpropyl)phenyl]prop-1-enyl] benzoate is sourced from PubChem (CID 159654601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).