(5-methyl-2-propan-2-ylcyclohexyl) (E)-2-benzoyl-3-phenylprop-2-enoate

C26H30O3 — CID 6377362

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) (E)-2-benzoyl-3-phenylprop-2-enoate
SMILESCC1CCC(C(C)C)C(OC(=O)/C(=C/c2ccccc2)C(=O)c2ccccc2)C1
InChIInChI=1S/C26H30O3/c1-18(2)22-15-14-19(3)16-24(22)29-26(28)23(17-20-10-6-4-7-11-20)25(27)21-12-8-5-9-13-21/h4-13,17-19,22,24H,14-16H2,1-3H3/b23-17+
InChIKeyLHTRLJFFJJYZCU-HAVVHWLPSA-N
MW390.52 g/mol
LogP5.96
Rot. Bonds6

About (5-methyl-2-propan-2-ylcyclohexyl) (E)-2-benzoyl-3-phenylprop-2-enoate

(5-methyl-2-propan-2-ylcyclohexyl) (E)-2-benzoyl-3-phenylprop-2-enoate (PubChem CID 6377362) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) (E)-2-benzoyl-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) (E)-2-benzoyl-3-phenylprop-2-enoate
PubChem CID6377362
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) (E)-2-benzoyl-3-phenylprop-2-enoate
SMILESCC1CCC(C(C)C)C(OC(=O)/C(=C/c2ccccc2)C(=O)c2ccccc2)C1
InChIInChI=1S/C26H30O3/c1-18(2)22-15-14-19(3)16-24(22)29-26(28)23(17-20-10-6-4-7-11-20)25(27)21-12-8-5-9-13-21/h4-13,17-19,22,24H,14-16H2,1-3H3/b23-17+
InChIKeyLHTRLJFFJJYZCU-HAVVHWLPSA-N
XLogP5.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbut-2-enoate
CID 102316941
(5-methyl-2-propan-2-ylcyclohexyl) 2-cyano-3,3-diphenylprop-2-enoate
CID 18469616
carbon monoxide;[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylmethylidene]chromium
CID 10917101
trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11440296
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(E)-3-phenylprop-2-enoxy]but-2-enoate
CID 10832983
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-3-oxo-3-phenylpropanoate
CID 162536847
(5-methyl-2-propan-2-ylcyclohexyl) 3-oxo-2,3-diphenylpropanoate
CID 2750815
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate
CID 124767999
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (E)-2-benzoyl-3-phenylprop-2-enoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (E)-2-benzoyl-3-phenylprop-2-enoate (CID 6377362) is (5-methyl-2-propan-2-ylcyclohexyl) (E)-2-benzoyl-3-phenylprop-2-enoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) (E)-2-benzoyl-3-phenylprop-2-enoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) (E)-2-benzoyl-3-phenylprop-2-enoate is CC1CCC(C(C)C)C(OC(=O)/C(=C/c2ccccc2)C(=O)c2ccccc2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) (E)-2-benzoyl-3-phenylprop-2-enoate?
The InChIKey is LHTRLJFFJJYZCU-HAVVHWLPSA-N. The full InChI is InChI=1S/C26H30O3/c1-18(2)22-15-14-19(3)16-24(22)29-26(28)23(17-20-10-6-4-7-11-20)25(27)21-12-8-5-9-13-21/h4-13,17-19,22,24H,14-16H2,1-3H3/b23-17+.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) (E)-2-benzoyl-3-phenylprop-2-enoate?
(5-methyl-2-propan-2-ylcyclohexyl) (E)-2-benzoyl-3-phenylprop-2-enoate has a molecular weight of 390.52 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) (E)-2-benzoyl-3-phenylprop-2-enoate is sourced from PubChem (CID 6377362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).