(5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate

C21H28O4 — CID 146222715

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1ccc(C(=O)OC2CC(C)CCC2C(C)C)cc1
InChIInChI=1S/C21H28O4/c1-13(2)18-11-6-15(5)12-19(18)25-21(23)16-7-9-17(10-8-16)24-20(22)14(3)4/h7-10,13,15,18-19H,3,6,11-12H2,1-2,4-5H3
InChIKeyMSIMNTQZEJDTMI-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.79
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate

(5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate (PubChem CID 146222715) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate
PubChem CID146222715
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1ccc(C(=O)OC2CC(C)CCC2C(C)C)cc1
InChIInChI=1S/C21H28O4/c1-13(2)18-11-6-15(5)12-19(18)25-21(23)16-7-9-17(10-8-16)24-20(22)14(3)4/h7-10,13,15,18-19H,3,6,11-12H2,1-2,4-5H3
InChIKeyMSIMNTQZEJDTMI-UHFFFAOYSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate
CID 58453526
(5-methyl-2-propan-2-ylcyclohexyl) 4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]diazenyl]benzoate
CID 101257528
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenoxy]carbonylphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
CID 58261121
4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
CID 58261230
[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 58261171
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate
CID 22846707

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate (CID 146222715) is (5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate is C=C(C)C(=O)Oc1ccc(C(=O)OC2CC(C)CCC2C(C)C)cc1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate?
The InChIKey is MSIMNTQZEJDTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-13(2)18-11-6-15(5)12-19(18)25-21(23)16-7-9-17(10-8-16)24-20(22)14(3)4/h7-10,13,15,18-19H,3,6,11-12H2,1-2,4-5H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate?
(5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate has a molecular weight of 344.45 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate is sourced from PubChem (CID 146222715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).