ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate

C24H36O4 — CID 90858255

IUPACethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
SMILESCC.CC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C)CC3)cc2)CC1
InChIInChI=1S/C22H30O4.C2H6/c1-15-3-7-17(8-4-15)21(23)25-19-11-13-20(14-12-19)26-22(24)18-9-5-16(2)6-10-18;1-2/h11-18H,3-10H2,1-2H3;1-2H3
InChIKeyPBONVOVGVSJNKZ-UHFFFAOYSA-N
MW388.55 g/mol
LogP6.18
Rot. Bonds4

About ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate

ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate (PubChem CID 90858255) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
PubChem CID90858255
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Nameethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
SMILESCC.CC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C)CC3)cc2)CC1
InChIInChI=1S/C22H30O4.C2H6/c1-15-3-7-17(8-4-15)21(23)25-19-11-13-20(14-12-19)26-22(24)18-9-5-16(2)6-10-18;1-2/h11-18H,3-10H2,1-2H3;1-2H3
InChIKeyPBONVOVGVSJNKZ-UHFFFAOYSA-N
XLogP6.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480
[6-(4-methylcyclohexanecarbonyl)oxynaphthalen-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692821
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
[4-(3,4-dimethylphenyl)phenyl] 4-methylcyclohexane-1-carboxylate
CID 23516334
[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 158900072
[9-methyl-7-(4-methylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692784
methane;[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 162132336
ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 54498488
(4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 135128347
[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 23334749
[4-(cyclopropanecarbonylamino)phenyl] cyclopropanecarboxylate
CID 11601220

Frequently Asked Questions

What is the IUPAC name of ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate (CID 90858255) is ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate is CC.CC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C)CC3)cc2)CC1.
What is the InChIKey of ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is PBONVOVGVSJNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4.C2H6/c1-15-3-7-17(8-4-15)21(23)25-19-11-13-20(14-12-19)26-22(24)18-9-5-16(2)6-10-18;1-2/h11-18H,3-10H2,1-2H3;1-2H3.
What are the key properties of ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate?
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 388.55 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 90858255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).