dicyclohexyl benzene-1,2-dicarboxylate;4-methylphenol;1-phosphorosopropane

C30H41O6P — CID 90821585

IUPACdicyclohexyl benzene-1,2-dicarboxylate;4-methylphenol;1-phosphorosopropane
SMILESCCCP=O.Cc1ccc(O)cc1.O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1
InChIInChI=1S/C20H26O4.C7H8O.C3H7OP/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;1-6-2-4-7(8)5-3-6;1-2-3-5-4/h7-8,13-16H,1-6,9-12H2;2-5,8H,1H3;2-3H2,1H3
InChIKeyLEELLBKOHSINPP-UHFFFAOYSA-N
MW528.63 g/mol
LogP8.05
Rot. Bonds6

About dicyclohexyl benzene-1,2-dicarboxylate;4-methylphenol;1-phosphorosopropane

dicyclohexyl benzene-1,2-dicarboxylate;4-methylphenol;1-phosphorosopropane (PubChem CID 90821585) has the molecular formula C30H41O6P and a molecular weight of 528.63 g/mol. Its IUPAC name is dicyclohexyl benzene-1,2-dicarboxylate;4-methylphenol;1-phosphorosopropane.

Molecular Properties

Compound Namedicyclohexyl benzene-1,2-dicarboxylate;4-methylphenol;1-phosphorosopropane
PubChem CID90821585
Molecular FormulaC30H41O6P
Molecular Weight528.63 g/mol
Exact Mass528.26
IUPAC Namedicyclohexyl benzene-1,2-dicarboxylate;4-methylphenol;1-phosphorosopropane
SMILESCCCP=O.Cc1ccc(O)cc1.O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1
InChIInChI=1S/C20H26O4.C7H8O.C3H7OP/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;1-6-2-4-7(8)5-3-6;1-2-3-5-4/h7-8,13-16H,1-6,9-12H2;2-5,8H,1H3;2-3H2,1H3
InChIKeyLEELLBKOHSINPP-UHFFFAOYSA-N
XLogP8.05
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl benzene-1,2-dicarboxylate;4-methylphenol;1-phosphorosopropane?
The IUPAC name of dicyclohexyl benzene-1,2-dicarboxylate;4-methylphenol;1-phosphorosopropane (CID 90821585) is dicyclohexyl benzene-1,2-dicarboxylate;4-methylphenol;1-phosphorosopropane.
What is the SMILES notation for dicyclohexyl benzene-1,2-dicarboxylate;4-methylphenol;1-phosphorosopropane?
The canonical SMILES for dicyclohexyl benzene-1,2-dicarboxylate;4-methylphenol;1-phosphorosopropane is CCCP=O.Cc1ccc(O)cc1.O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1.
What is the InChIKey of dicyclohexyl benzene-1,2-dicarboxylate;4-methylphenol;1-phosphorosopropane?
The InChIKey is LEELLBKOHSINPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4.C7H8O.C3H7OP/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;1-6-2-4-7(8)5-3-6;1-2-3-5-4/h7-8,13-16H,1-6,9-12H2;2-5,8H,1H3;2-3H2,1H3.
What are the key properties of dicyclohexyl benzene-1,2-dicarboxylate;4-methylphenol;1-phosphorosopropane?
dicyclohexyl benzene-1,2-dicarboxylate;4-methylphenol;1-phosphorosopropane has a molecular weight of 528.63 g/mol, XLogP of 8.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl benzene-1,2-dicarboxylate;4-methylphenol;1-phosphorosopropane is sourced from PubChem (CID 90821585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).