[4-[2-[4-(4-tert-butylbenzoyl)oxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzoate

C34H46O4 — CID 167691801

IUPAC[4-[2-[4-(4-tert-butylbenzoyl)oxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2CCC(C(C)(C)C3CCC(OC(=O)c4ccc(C(C)(C)C)cc4)CC3)CC2)cc1
InChIInChI=1S/C34H46O4/c1-23-7-9-24(10-8-23)31(35)37-29-19-15-27(16-20-29)34(5,6)28-17-21-30(22-18-28)38-32(36)25-11-13-26(14-12-25)33(2,3)4/h7-14,27-30H,15-22H2,1-6H3
InChIKeyREHHVDNXPZHEHL-UHFFFAOYSA-N
MW518.74 g/mol
LogP8.45
Rot. Bonds6

About [4-[2-[4-(4-tert-butylbenzoyl)oxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzoate

[4-[2-[4-(4-tert-butylbenzoyl)oxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzoate (PubChem CID 167691801) has the molecular formula C34H46O4 and a molecular weight of 518.74 g/mol. Its IUPAC name is [4-[2-[4-(4-tert-butylbenzoyl)oxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[2-[4-(4-tert-butylbenzoyl)oxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzoate
PubChem CID167691801
Molecular FormulaC34H46O4
Molecular Weight518.74 g/mol
Exact Mass518.34
IUPAC Name[4-[2-[4-(4-tert-butylbenzoyl)oxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2CCC(C(C)(C)C3CCC(OC(=O)c4ccc(C(C)(C)C)cc4)CC3)CC2)cc1
InChIInChI=1S/C34H46O4/c1-23-7-9-24(10-8-23)31(35)37-29-19-15-27(16-20-29)34(5,6)28-17-21-30(22-18-28)38-32(36)25-11-13-26(14-12-25)33(2,3)4/h7-14,27-30H,15-22H2,1-6H3
InChIKeyREHHVDNXPZHEHL-UHFFFAOYSA-N
XLogP8.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[2-[4-(4-tert-butylbenzoyl)oxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzoate with MolForge

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Related Compounds

2-(4-cyclopropyloxycarbonylphenyl)-2-methylpropanoic acid
CID 141209185
(4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate
CID 58289310
(4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate
CID 158315244
[4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate
CID 21014789
cyclopropyl 4-fluorobenzoate
CID 126986458
cyclopropyl 4-hydroxybenzoate
CID 175929910
[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate
CID 40530092
[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-methylphenyl)benzoate
CID 58665523
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
cyclopentyl 4-(trifluoromethyl)benzoate
CID 599230
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
(4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
CID 173266059

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-tert-butylbenzoyl)oxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzoate?
The IUPAC name of [4-[2-[4-(4-tert-butylbenzoyl)oxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzoate (CID 167691801) is [4-[2-[4-(4-tert-butylbenzoyl)oxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzoate.
What is the SMILES notation for [4-[2-[4-(4-tert-butylbenzoyl)oxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzoate?
The canonical SMILES for [4-[2-[4-(4-tert-butylbenzoyl)oxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzoate is Cc1ccc(C(=O)OC2CCC(C(C)(C)C3CCC(OC(=O)c4ccc(C(C)(C)C)cc4)CC3)CC2)cc1.
What is the InChIKey of [4-[2-[4-(4-tert-butylbenzoyl)oxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzoate?
The InChIKey is REHHVDNXPZHEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O4/c1-23-7-9-24(10-8-23)31(35)37-29-19-15-27(16-20-29)34(5,6)28-17-21-30(22-18-28)38-32(36)25-11-13-26(14-12-25)33(2,3)4/h7-14,27-30H,15-22H2,1-6H3.
What are the key properties of [4-[2-[4-(4-tert-butylbenzoyl)oxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzoate?
[4-[2-[4-(4-tert-butylbenzoyl)oxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzoate has a molecular weight of 518.74 g/mol, XLogP of 8.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-tert-butylbenzoyl)oxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzoate is sourced from PubChem (CID 167691801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).