[4-[4-(4-methylcyclohexanecarbonyl)oxycyclohexyl]cyclohexyl] 4-(methoxymethyl)cycloheptane-1-carboxylate

C30H50O5 — CID 144611952

IUPAC[4-[4-(4-methylcyclohexanecarbonyl)oxycyclohexyl]cyclohexyl] 4-(methoxymethyl)cycloheptane-1-carboxylate
SMILESCOCC1CCCC(C(=O)OC2CCC(C3CCC(OC(=O)C4CCC(C)CC4)CC3)CC2)CC1
InChIInChI=1S/C30H50O5/c1-21-6-9-26(10-7-21)30(32)35-28-18-14-24(15-19-28)23-12-16-27(17-13-23)34-29(31)25-5-3-4-22(8-11-25)20-33-2/h21-28H,3-20H2,1-2H3
InChIKeyDBBUWZKKNKFJDH-UHFFFAOYSA-N
MW490.73 g/mol
LogP6.86
Rot. Bonds7

About [4-[4-(4-methylcyclohexanecarbonyl)oxycyclohexyl]cyclohexyl] 4-(methoxymethyl)cycloheptane-1-carboxylate

[4-[4-(4-methylcyclohexanecarbonyl)oxycyclohexyl]cyclohexyl] 4-(methoxymethyl)cycloheptane-1-carboxylate (PubChem CID 144611952) has the molecular formula C30H50O5 and a molecular weight of 490.73 g/mol. Its IUPAC name is [4-[4-(4-methylcyclohexanecarbonyl)oxycyclohexyl]cyclohexyl] 4-(methoxymethyl)cycloheptane-1-carboxylate.

Molecular Properties

Compound Name[4-[4-(4-methylcyclohexanecarbonyl)oxycyclohexyl]cyclohexyl] 4-(methoxymethyl)cycloheptane-1-carboxylate
PubChem CID144611952
Molecular FormulaC30H50O5
Molecular Weight490.73 g/mol
Exact Mass490.37
IUPAC Name[4-[4-(4-methylcyclohexanecarbonyl)oxycyclohexyl]cyclohexyl] 4-(methoxymethyl)cycloheptane-1-carboxylate
SMILESCOCC1CCCC(C(=O)OC2CCC(C3CCC(OC(=O)C4CCC(C)CC4)CC3)CC2)CC1
InChIInChI=1S/C30H50O5/c1-21-6-9-26(10-7-21)30(32)35-28-18-14-24(15-19-28)23-12-16-27(17-13-23)34-29(31)25-5-3-4-22(8-11-25)20-33-2/h21-28H,3-20H2,1-2H3
InChIKeyDBBUWZKKNKFJDH-UHFFFAOYSA-N
XLogP6.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[4-(4-methylcyclohexanecarbonyl)oxycyclohexyl]cyclohexyl] 4-(methoxymethyl)cycloheptane-1-carboxylate with MolForge

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Related Compounds

(4-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate;(4-methylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]cyclohexane
CID 159023786
[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
CID 20730861
[4-(4-methylcyclohexyl)cyclohexyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]cyclohexane;1-methyl-4-[4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]cyclohexyl]cyclohexane;molecular hydrogen
CID 159848305
(4-methylcyclohexyl) 4-(cyclohexanecarbonyloxy)cyclohexane-1-carboxylate
CID 58650724
methyl 4-[4-(methoxymethyl)cyclohexyl]cyclohexane-1-carboxylate
CID 70500440
(4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 59938787
[4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate
CID 59982562
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
(3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 59929179
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methylcyclohexanecarbonyl)oxycyclohexyl]cyclohexyl] 4-(methoxymethyl)cycloheptane-1-carboxylate?
The IUPAC name of [4-[4-(4-methylcyclohexanecarbonyl)oxycyclohexyl]cyclohexyl] 4-(methoxymethyl)cycloheptane-1-carboxylate (CID 144611952) is [4-[4-(4-methylcyclohexanecarbonyl)oxycyclohexyl]cyclohexyl] 4-(methoxymethyl)cycloheptane-1-carboxylate.
What is the SMILES notation for [4-[4-(4-methylcyclohexanecarbonyl)oxycyclohexyl]cyclohexyl] 4-(methoxymethyl)cycloheptane-1-carboxylate?
The canonical SMILES for [4-[4-(4-methylcyclohexanecarbonyl)oxycyclohexyl]cyclohexyl] 4-(methoxymethyl)cycloheptane-1-carboxylate is COCC1CCCC(C(=O)OC2CCC(C3CCC(OC(=O)C4CCC(C)CC4)CC3)CC2)CC1.
What is the InChIKey of [4-[4-(4-methylcyclohexanecarbonyl)oxycyclohexyl]cyclohexyl] 4-(methoxymethyl)cycloheptane-1-carboxylate?
The InChIKey is DBBUWZKKNKFJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O5/c1-21-6-9-26(10-7-21)30(32)35-28-18-14-24(15-19-28)23-12-16-27(17-13-23)34-29(31)25-5-3-4-22(8-11-25)20-33-2/h21-28H,3-20H2,1-2H3.
What are the key properties of [4-[4-(4-methylcyclohexanecarbonyl)oxycyclohexyl]cyclohexyl] 4-(methoxymethyl)cycloheptane-1-carboxylate?
[4-[4-(4-methylcyclohexanecarbonyl)oxycyclohexyl]cyclohexyl] 4-(methoxymethyl)cycloheptane-1-carboxylate has a molecular weight of 490.73 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methylcyclohexanecarbonyl)oxycyclohexyl]cyclohexyl] 4-(methoxymethyl)cycloheptane-1-carboxylate is sourced from PubChem (CID 144611952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).