2-chloro-1,4-dimethylbenzene;ethylcyclohexane;formic acid;3-methyl-1-pentan-3-ylpyrrolidine;propane

C30H56ClNO2 — CID 143704447

IUPAC2-chloro-1,4-dimethylbenzene;ethylcyclohexane;formic acid;3-methyl-1-pentan-3-ylpyrrolidine;propane
SMILESCCC.CCC(CC)N1CCC(C)C1.CCC1CCCCC1.Cc1ccc(C)c(Cl)c1.O=CO
InChIInChI=1S/C10H21N.C8H9Cl.C8H16.C3H8.CH2O2/c1-4-10(5-2)11-7-6-9(3)8-11;1-6-3-4-7(2)8(9)5-6;1-2-8-6-4-3-5-7-8;1-3-2;2-1-3/h9-10H,4-8H2,1-3H3;3-5H,1-2H3;8H,2-7H2,1H3;3H2,1-2H3;1H,(H,2,3)
InChIKeyUXCNXIBHQODWAP-UHFFFAOYSA-N
MW498.24 g/mol
LogP9.57
Rot. Bonds4

About 2-chloro-1,4-dimethylbenzene;ethylcyclohexane;formic acid;3-methyl-1-pentan-3-ylpyrrolidine;propane

2-chloro-1,4-dimethylbenzene;ethylcyclohexane;formic acid;3-methyl-1-pentan-3-ylpyrrolidine;propane (PubChem CID 143704447) has the molecular formula C30H56ClNO2 and a molecular weight of 498.24 g/mol. Its IUPAC name is 2-chloro-1,4-dimethylbenzene;ethylcyclohexane;formic acid;3-methyl-1-pentan-3-ylpyrrolidine;propane.

Molecular Properties

Compound Name2-chloro-1,4-dimethylbenzene;ethylcyclohexane;formic acid;3-methyl-1-pentan-3-ylpyrrolidine;propane
PubChem CID143704447
Molecular FormulaC30H56ClNO2
Molecular Weight498.24 g/mol
Exact Mass497.40
IUPAC Name2-chloro-1,4-dimethylbenzene;ethylcyclohexane;formic acid;3-methyl-1-pentan-3-ylpyrrolidine;propane
SMILESCCC.CCC(CC)N1CCC(C)C1.CCC1CCCCC1.Cc1ccc(C)c(Cl)c1.O=CO
InChIInChI=1S/C10H21N.C8H9Cl.C8H16.C3H8.CH2O2/c1-4-10(5-2)11-7-6-9(3)8-11;1-6-3-4-7(2)8(9)5-6;1-2-8-6-4-3-5-7-8;1-3-2;2-1-3/h9-10H,4-8H2,1-3H3;3-5H,1-2H3;8H,2-7H2,1H3;3H2,1-2H3;1H,(H,2,3)
InChIKeyUXCNXIBHQODWAP-UHFFFAOYSA-N
XLogP9.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.24
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,4-dimethylbenzene;ethylcyclohexane;formic acid;3-methyl-1-pentan-3-ylpyrrolidine;propane?
The IUPAC name of 2-chloro-1,4-dimethylbenzene;ethylcyclohexane;formic acid;3-methyl-1-pentan-3-ylpyrrolidine;propane (CID 143704447) is 2-chloro-1,4-dimethylbenzene;ethylcyclohexane;formic acid;3-methyl-1-pentan-3-ylpyrrolidine;propane.
What is the SMILES notation for 2-chloro-1,4-dimethylbenzene;ethylcyclohexane;formic acid;3-methyl-1-pentan-3-ylpyrrolidine;propane?
The canonical SMILES for 2-chloro-1,4-dimethylbenzene;ethylcyclohexane;formic acid;3-methyl-1-pentan-3-ylpyrrolidine;propane is CCC.CCC(CC)N1CCC(C)C1.CCC1CCCCC1.Cc1ccc(C)c(Cl)c1.O=CO.
What is the InChIKey of 2-chloro-1,4-dimethylbenzene;ethylcyclohexane;formic acid;3-methyl-1-pentan-3-ylpyrrolidine;propane?
The InChIKey is UXCNXIBHQODWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N.C8H9Cl.C8H16.C3H8.CH2O2/c1-4-10(5-2)11-7-6-9(3)8-11;1-6-3-4-7(2)8(9)5-6;1-2-8-6-4-3-5-7-8;1-3-2;2-1-3/h9-10H,4-8H2,1-3H3;3-5H,1-2H3;8H,2-7H2,1H3;3H2,1-2H3;1H,(H,2,3).
What are the key properties of 2-chloro-1,4-dimethylbenzene;ethylcyclohexane;formic acid;3-methyl-1-pentan-3-ylpyrrolidine;propane?
2-chloro-1,4-dimethylbenzene;ethylcyclohexane;formic acid;3-methyl-1-pentan-3-ylpyrrolidine;propane has a molecular weight of 498.24 g/mol, XLogP of 9.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,4-dimethylbenzene;ethylcyclohexane;formic acid;3-methyl-1-pentan-3-ylpyrrolidine;propane is sourced from PubChem (CID 143704447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).