1,4-diethylcyclohexane;dipropyl cyclohexane-1,4-dicarboxylate;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene

C58H96O4 — CID 158366350

IUPAC1,4-diethylcyclohexane;dipropyl cyclohexane-1,4-dicarboxylate;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene
SMILESCC1CCC(C(C)(C)C2CCC(C)CC2)CC1.CCC1CCC(CC)CC1.CCCOC(=O)C1CCC(C(=O)OCCC)CC1.Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H32.C17H20.C14H24O4.C10H20/c2*1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-3-9-17-13(15)11-5-7-12(8-6-11)14(16)18-10-4-2;1-3-9-5-7-10(4-2)8-6-9/h13-16H,5-12H2,1-4H3;5-12H,1-4H3;11-12H,3-10H2,1-2H3;9-10H,3-8H2,1-2H3
InChIKeyGUBQEVIMYXWQJS-UHFFFAOYSA-N
MW857.40 g/mol
LogP16.61
Rot. Bonds12

About 1,4-diethylcyclohexane;dipropyl cyclohexane-1,4-dicarboxylate;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene

1,4-diethylcyclohexane;dipropyl cyclohexane-1,4-dicarboxylate;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene (PubChem CID 158366350) has the molecular formula C58H96O4 and a molecular weight of 857.40 g/mol. Its IUPAC name is 1,4-diethylcyclohexane;dipropyl cyclohexane-1,4-dicarboxylate;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene.

Molecular Properties

Compound Name1,4-diethylcyclohexane;dipropyl cyclohexane-1,4-dicarboxylate;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene
PubChem CID158366350
Molecular FormulaC58H96O4
Molecular Weight857.40 g/mol
Exact Mass856.73
IUPAC Name1,4-diethylcyclohexane;dipropyl cyclohexane-1,4-dicarboxylate;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene
SMILESCC1CCC(C(C)(C)C2CCC(C)CC2)CC1.CCC1CCC(CC)CC1.CCCOC(=O)C1CCC(C(=O)OCCC)CC1.Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H32.C17H20.C14H24O4.C10H20/c2*1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-3-9-17-13(15)11-5-7-12(8-6-11)14(16)18-10-4-2;1-3-9-5-7-10(4-2)8-6-9/h13-16H,5-12H2,1-4H3;5-12H,1-4H3;11-12H,3-10H2,1-2H3;9-10H,3-8H2,1-2H3
InChIKeyGUBQEVIMYXWQJS-UHFFFAOYSA-N
XLogP16.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.40
LogP ≤ 516.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,4-diethylcyclohexane;dipropyl cyclohexane-1,4-dicarboxylate;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene with MolForge

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Related Compounds

1,4-diethylcyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane
CID 163450163
propyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79524646
1,4-diethylcyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;molecular hydrogen
CID 160718193
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945
ethyl 4-[(1S)-1-(4-bromophenyl)-1-hydroxyethyl]cyclohexane-1-carboxylate
CID 125499935
propyl 4-hydroxycyclohexane-1-carboxylate
CID 71338866
propyl 3-(4-ethylcyclohexyl)propanoate
CID 59863738
(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480
1,6-dimethylnaphthalene;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene
CID 158146613
octyl 4-[2-(4-ethylcyclohexyl)oxyethoxy]cyclohexane-1-carboxylate
CID 140892371
propyl 4-oxocyclohexane-1-carboxylate
CID 129121656
2-[2-(4-ethylcyclohexyl)propan-2-yl]-5-methylcyclohexan-1-amine
CID 64765549

Frequently Asked Questions

What is the IUPAC name of 1,4-diethylcyclohexane;dipropyl cyclohexane-1,4-dicarboxylate;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene?
The IUPAC name of 1,4-diethylcyclohexane;dipropyl cyclohexane-1,4-dicarboxylate;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene (CID 158366350) is 1,4-diethylcyclohexane;dipropyl cyclohexane-1,4-dicarboxylate;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene.
What is the SMILES notation for 1,4-diethylcyclohexane;dipropyl cyclohexane-1,4-dicarboxylate;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene?
The canonical SMILES for 1,4-diethylcyclohexane;dipropyl cyclohexane-1,4-dicarboxylate;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene is CC1CCC(C(C)(C)C2CCC(C)CC2)CC1.CCC1CCC(CC)CC1.CCCOC(=O)C1CCC(C(=O)OCCC)CC1.Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1.
What is the InChIKey of 1,4-diethylcyclohexane;dipropyl cyclohexane-1,4-dicarboxylate;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene?
The InChIKey is GUBQEVIMYXWQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32.C17H20.C14H24O4.C10H20/c2*1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-3-9-17-13(15)11-5-7-12(8-6-11)14(16)18-10-4-2;1-3-9-5-7-10(4-2)8-6-9/h13-16H,5-12H2,1-4H3;5-12H,1-4H3;11-12H,3-10H2,1-2H3;9-10H,3-8H2,1-2H3.
What are the key properties of 1,4-diethylcyclohexane;dipropyl cyclohexane-1,4-dicarboxylate;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene?
1,4-diethylcyclohexane;dipropyl cyclohexane-1,4-dicarboxylate;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene has a molecular weight of 857.40 g/mol, XLogP of 16.61, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethylcyclohexane;dipropyl cyclohexane-1,4-dicarboxylate;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene is sourced from PubChem (CID 158366350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).