2-phenylethyl 2,4,6-trimethylcyclohex-3-ene-1-carboxylate

C18H24O2 — CID 175118402

IUPAC2-phenylethyl 2,4,6-trimethylcyclohex-3-ene-1-carboxylate
SMILESCC1=CC(C)C(C(=O)OCCc2ccccc2)C(C)C1
InChIInChI=1S/C18H24O2/c1-13-11-14(2)17(15(3)12-13)18(19)20-10-9-16-7-5-4-6-8-16/h4-8,11,14-15,17H,9-10,12H2,1-3H3
InChIKeyTZKLLWISEHNRDT-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.01
Rot. Bonds4

About 2-phenylethyl 2,4,6-trimethylcyclohex-3-ene-1-carboxylate

2-phenylethyl 2,4,6-trimethylcyclohex-3-ene-1-carboxylate (PubChem CID 175118402) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-phenylethyl 2,4,6-trimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 2,4,6-trimethylcyclohex-3-ene-1-carboxylate
PubChem CID175118402
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name2-phenylethyl 2,4,6-trimethylcyclohex-3-ene-1-carboxylate
SMILESCC1=CC(C)C(C(=O)OCCc2ccccc2)C(C)C1
InChIInChI=1S/C18H24O2/c1-13-11-14(2)17(15(3)12-13)18(19)20-10-9-16-7-5-4-6-8-16/h4-8,11,14-15,17H,9-10,12H2,1-3H3
InChIKeyTZKLLWISEHNRDT-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-phenylethyl acetate
CID 7654
2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11033567
2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 129275689
6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2867460
(1R,5R,6R)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate
CID 11907506
acetic acid;2-phenylethyl acetate
CID 174791962
2-phenylethyl 2,2,6,6-tetramethylpiperidine-4-carboxylate
CID 150487306
tert-butyl carbamate;2-phenylethyl carbamate
CID 142108258
benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate
CID 134979924
(3R,4R)-1-(2,2-difluoroethyl)-4-(2-phenylethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 59800164
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2,4,6-trimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of 2-phenylethyl 2,4,6-trimethylcyclohex-3-ene-1-carboxylate (CID 175118402) is 2-phenylethyl 2,4,6-trimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 2-phenylethyl 2,4,6-trimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for 2-phenylethyl 2,4,6-trimethylcyclohex-3-ene-1-carboxylate is CC1=CC(C)C(C(=O)OCCc2ccccc2)C(C)C1.
What is the InChIKey of 2-phenylethyl 2,4,6-trimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is TZKLLWISEHNRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-13-11-14(2)17(15(3)12-13)18(19)20-10-9-16-7-5-4-6-8-16/h4-8,11,14-15,17H,9-10,12H2,1-3H3.
What are the key properties of 2-phenylethyl 2,4,6-trimethylcyclohex-3-ene-1-carboxylate?
2-phenylethyl 2,4,6-trimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 272.39 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2,4,6-trimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 175118402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).