[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate

C30H38O6 — CID 58261171

IUPAC[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
SMILESCCC1(COc2ccc(C(=O)Oc3ccc(C(=O)OC4CC(C)CCC4C(C)C)cc3)cc2)COC1
InChIInChI=1S/C30H38O6/c1-5-30(17-33-18-30)19-34-24-11-7-22(8-12-24)28(31)35-25-13-9-23(10-14-25)29(32)36-27-16-21(4)6-15-26(27)20(2)3/h7-14,20-21,26-27H,5-6,15-19H2,1-4H3
InChIKeyJYNVIJIUMMCJFM-UHFFFAOYSA-N
MW494.63 g/mol
LogP6.33
Rot. Bonds9

About [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate

[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate (PubChem CID 58261171) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate.

Molecular Properties

Compound Name[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
PubChem CID58261171
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
SMILESCCC1(COc2ccc(C(=O)Oc3ccc(C(=O)OC4CC(C)CCC4C(C)C)cc3)cc2)COC1
InChIInChI=1S/C30H38O6/c1-5-30(17-33-18-30)19-34-24-11-7-22(8-12-24)28(31)35-25-13-9-23(10-14-25)29(32)36-27-16-21(4)6-15-26(27)20(2)3/h7-14,20-21,26-27H,5-6,15-19H2,1-4H3
InChIKeyJYNVIJIUMMCJFM-UHFFFAOYSA-N
XLogP6.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate with MolForge

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Related Compounds

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-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
CID 58261133
4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate;4-O-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate;4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate;4-O-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
CID 158623738
(5-methyl-2-propan-2-ylcyclohexyl) 6-[(3-ethyloxetan-3-yl)methoxy]naphthalene-2-carboxylate
CID 58261176
(5-methyl-2-propan-2-ylcyclohexyl) 4-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]phenoxy]carbonylphenyl]benzoate
CID 58261232
4-O-[6-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]naphthalen-2-yl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
CID 58261189
[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate
CID 58453526
(5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate
CID 146222715
[4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 59767520
[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 102214597
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355

Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate?
The IUPAC name of [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate (CID 58261171) is [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate.
What is the SMILES notation for [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate?
The canonical SMILES for [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate is CCC1(COc2ccc(C(=O)Oc3ccc(C(=O)OC4CC(C)CCC4C(C)C)cc3)cc2)COC1.
What is the InChIKey of [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate?
The InChIKey is JYNVIJIUMMCJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O6/c1-5-30(17-33-18-30)19-34-24-11-7-22(8-12-24)28(31)35-25-13-9-23(10-14-25)29(32)36-27-16-21(4)6-15-26(27)20(2)3/h7-14,20-21,26-27H,5-6,15-19H2,1-4H3.
What are the key properties of [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate?
[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate has a molecular weight of 494.63 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate is sourced from PubChem (CID 58261171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).