2-[(1R)-2,4-dimethylcyclohex-3-en-1-yl]propan-2-yl 2,2-diphenylacetate

C25H30O2 — CID 166940085

IUPAC2-[(1R)-2,4-dimethylcyclohex-3-en-1-yl]propan-2-yl 2,2-diphenylacetate
SMILESCC1=CC(C)[C@H](C(C)(C)OC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H30O2/c1-18-15-16-22(19(2)17-18)25(3,4)27-24(26)23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,17,19,22-23H,15-16H2,1-4H3/t19?,22-/m1/s1
InChIKeyMNKJDFXPAHBCKV-AVKWCDSFSA-N
MW362.51 g/mol
LogP6.13
Rot. Bonds5

About 2-[(1R)-2,4-dimethylcyclohex-3-en-1-yl]propan-2-yl 2,2-diphenylacetate

2-[(1R)-2,4-dimethylcyclohex-3-en-1-yl]propan-2-yl 2,2-diphenylacetate (PubChem CID 166940085) has the molecular formula C25H30O2 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-[(1R)-2,4-dimethylcyclohex-3-en-1-yl]propan-2-yl 2,2-diphenylacetate.

Molecular Properties

Compound Name2-[(1R)-2,4-dimethylcyclohex-3-en-1-yl]propan-2-yl 2,2-diphenylacetate
PubChem CID166940085
Molecular FormulaC25H30O2
Molecular Weight362.51 g/mol
Exact Mass362.22
IUPAC Name2-[(1R)-2,4-dimethylcyclohex-3-en-1-yl]propan-2-yl 2,2-diphenylacetate
SMILESCC1=CC(C)[C@H](C(C)(C)OC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H30O2/c1-18-15-16-22(19(2)17-18)25(3,4)27-24(26)23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,17,19,22-23H,15-16H2,1-4H3/t19?,22-/m1/s1
InChIKeyMNKJDFXPAHBCKV-AVKWCDSFSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.13
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-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate
CID 21043305
tert-butyl 2-(4-methylphenyl)-2-phenylacetate
CID 142375777
2-[(2R)-1-methylpiperidin-2-yl]propan-2-yl 2,2-diphenylacetate
CID 71300421
[1-(cyclohexylamino)-2-methylpropan-2-yl] 2,2-diphenylacetate;hydrochloride
CID 24843488
[6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-(1-phenylethyl)carbamic acid
CID 57374269
2-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976998
2-(azetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate
CID 162509345
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
(1,2,6-trimethylpiperidin-4-yl) 2,2-diphenylacetate;hydrochloride
CID 138400545
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749921
(2,2-diphenylacetyl)oxymethyl 2,2-diphenylacetate
CID 15332487
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2,4-dimethylcyclohex-3-en-1-yl]propan-2-yl 2,2-diphenylacetate?
The IUPAC name of 2-[(1R)-2,4-dimethylcyclohex-3-en-1-yl]propan-2-yl 2,2-diphenylacetate (CID 166940085) is 2-[(1R)-2,4-dimethylcyclohex-3-en-1-yl]propan-2-yl 2,2-diphenylacetate.
What is the SMILES notation for 2-[(1R)-2,4-dimethylcyclohex-3-en-1-yl]propan-2-yl 2,2-diphenylacetate?
The canonical SMILES for 2-[(1R)-2,4-dimethylcyclohex-3-en-1-yl]propan-2-yl 2,2-diphenylacetate is CC1=CC(C)[C@H](C(C)(C)OC(=O)C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[(1R)-2,4-dimethylcyclohex-3-en-1-yl]propan-2-yl 2,2-diphenylacetate?
The InChIKey is MNKJDFXPAHBCKV-AVKWCDSFSA-N. The full InChI is InChI=1S/C25H30O2/c1-18-15-16-22(19(2)17-18)25(3,4)27-24(26)23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,17,19,22-23H,15-16H2,1-4H3/t19?,22-/m1/s1.
What are the key properties of 2-[(1R)-2,4-dimethylcyclohex-3-en-1-yl]propan-2-yl 2,2-diphenylacetate?
2-[(1R)-2,4-dimethylcyclohex-3-en-1-yl]propan-2-yl 2,2-diphenylacetate has a molecular weight of 362.51 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2,4-dimethylcyclohex-3-en-1-yl]propan-2-yl 2,2-diphenylacetate is sourced from PubChem (CID 166940085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).