[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen

C27H46O2 — CID 158900072

IUPAC[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
SMILESCC1CCC(c2ccc(OC(=O)C3CCC(C4CCC(C)CC4)CC3)cc2)CC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C27H40O2.3H2/c1-19-3-7-21(8-4-19)23-11-13-25(14-12-23)27(28)29-26-17-15-24(16-18-26)22-9-5-20(2)6-10-22;;;/h15-23,25H,3-14H2,1-2H3;3*1H
InChIKeyPPJWFCAWDWLUSB-UHFFFAOYSA-N
MW402.66 g/mol
LogP8.26
Rot. Bonds4

About [4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen

[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen (PubChem CID 158900072) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is [4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Name[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
PubChem CID158900072
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
SMILESCC1CCC(c2ccc(OC(=O)C3CCC(C4CCC(C)CC4)CC3)cc2)CC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C27H40O2.3H2/c1-19-3-7-21(8-4-19)23-11-13-25(14-12-23)27(28)29-26-17-15-24(16-18-26)22-9-5-20(2)6-10-22;;;/h15-23,25H,3-14H2,1-2H3;3*1H
InChIKeyPPJWFCAWDWLUSB-UHFFFAOYSA-N
XLogP8.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methane;[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 162132336
[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 159874252
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480
[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 23334749
[4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 59499026
(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 161466235
1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;methyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 159746470
[4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 174302537
[4-(4-propylcyclohexyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 70598371
bis(1,4-bis(4-methylphenyl)benzene);2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]-1-(4-methylphenyl)benzene;2-fluoro-1-methyl-4-[4-(4-methylphenyl)phenyl]benzene;2-fluoro-4-methyl-1-[4-(4-methylphenyl)phenyl]benzene;bis((4-methylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate);[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;bis(1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene);1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene;(4-methylphenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 162206259
[6-(4-methylcyclohexanecarbonyl)oxynaphthalen-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692821

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen?
The IUPAC name of [4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen (CID 158900072) is [4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen.
What is the SMILES notation for [4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen?
The canonical SMILES for [4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen is CC1CCC(c2ccc(OC(=O)C3CCC(C4CCC(C)CC4)CC3)cc2)CC1.[H][H].[H][H].[H][H].
What is the InChIKey of [4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen?
The InChIKey is PPJWFCAWDWLUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O2.3H2/c1-19-3-7-21(8-4-19)23-11-13-25(14-12-23)27(28)29-26-17-15-24(16-18-26)22-9-5-20(2)6-10-22;;;/h15-23,25H,3-14H2,1-2H3;3*1H.
What are the key properties of [4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen?
[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen has a molecular weight of 402.66 g/mol, XLogP of 8.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 158900072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).