4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate

C24H36O4 — CID 91724643

IUPAC4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate
SMILESCC(C)CCCOC(=O)c1ccc(C(=O)OC2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C24H36O4/c1-17(2)7-6-16-27-22(25)18-8-10-19(11-9-18)23(26)28-21-14-12-20(13-15-21)24(3,4)5/h8-11,17,20-21H,6-7,12-16H2,1-5H3
InChIKeyHHJZLMPWSIXSPI-UHFFFAOYSA-N
MW388.55 g/mol
LogP6.04
Rot. Bonds7

About 4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate

4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate (PubChem CID 91724643) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate
PubChem CID91724643
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate
SMILESCC(C)CCCOC(=O)c1ccc(C(=O)OC2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C24H36O4/c1-17(2)7-6-16-27-22(25)18-8-10-19(11-9-18)23(26)28-21-14-12-20(13-15-21)24(3,4)5/h8-11,17,20-21H,6-7,12-16H2,1-5H3
InChIKeyHHJZLMPWSIXSPI-UHFFFAOYSA-N
XLogP6.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate with MolForge

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Related Compounds

4-methylpentyl 4-fluorobenzoate
CID 579315
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
4-methylpentyl 4-(methylamino)benzoate
CID 104698967
3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91732085
4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91698511
(4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate
CID 55328831
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
[4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
CID 23066899
4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740373
14-methylpentadecyl benzoate
CID 141181298
(4-tert-butylcyclohexyl) 3-cyanobenzoate
CID 18283869
(4-tert-butylcyclohexyl) 4-(decanoylamino)benzoate
CID 4274500

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate (CID 91724643) is 4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate is CC(C)CCCOC(=O)c1ccc(C(=O)OC2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of 4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate?
The InChIKey is HHJZLMPWSIXSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4/c1-17(2)7-6-16-27-22(25)18-8-10-19(11-9-18)23(26)28-21-14-12-20(13-15-21)24(3,4)5/h8-11,17,20-21H,6-7,12-16H2,1-5H3.
What are the key properties of 4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate?
4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate has a molecular weight of 388.55 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 91724643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).