1-[7-(2-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(3-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(4-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;methane

C72H126N6O6 — CID 167587331

IUPAC1-[7-(2-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(3-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(4-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;methane
SMILESC.C.C.CCCC(C)NC(=O)NC(C)CCCCC(=O)c1ccc(C(C)(C)C)cc1.CCCC(C)NC(=O)NC(C)CCCCC(=O)c1cccc(C(C)(C)C)c1.CCCC(C)NC(=O)NC(C)CCCCC(=O)c1ccccc1C(C)(C)C
InChIInChI=1S/3C23H38N2O2.3CH4/c1-7-12-17(2)24-22(27)25-18(3)13-8-11-16-21(26)19-14-9-10-15-20(19)23(4,5)6;1-7-11-17(2)24-22(27)25-18(3)12-8-9-15-21(26)19-13-10-14-20(16-19)23(4,5)6;1-7-10-17(2)24-22(27)25-18(3)11-8-9-12-21(26)19-13-15-20(16-14-19)23(4,5)6;;;/h9-10,14-15,17-18H,7-8,11-13,16H2,1-6H3,(H2,24,25,27);10,13-14,16-18H,7-9,11-12,15H2,1-6H3,(H2,24,25,27);13-18H,7-12H2,1-6H3,(H2,24,25,27);3*1H4
InChIKeyHYWLAECHWBSYAZ-UHFFFAOYSA-N
MW1171.84 g/mol
LogP18.72
Rot. Bonds30

About 1-[7-(2-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(3-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(4-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;methane

1-[7-(2-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(3-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(4-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;methane (PubChem CID 167587331) has the molecular formula C72H126N6O6 and a molecular weight of 1171.84 g/mol. Its IUPAC name is 1-[7-(2-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(3-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(4-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;methane.

Molecular Properties

Compound Name1-[7-(2-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(3-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(4-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;methane
PubChem CID167587331
Molecular FormulaC72H126N6O6
Molecular Weight1171.84 g/mol
Exact Mass1170.97
IUPAC Name1-[7-(2-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(3-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(4-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;methane
SMILESC.C.C.CCCC(C)NC(=O)NC(C)CCCCC(=O)c1ccc(C(C)(C)C)cc1.CCCC(C)NC(=O)NC(C)CCCCC(=O)c1cccc(C(C)(C)C)c1.CCCC(C)NC(=O)NC(C)CCCCC(=O)c1ccccc1C(C)(C)C
InChIInChI=1S/3C23H38N2O2.3CH4/c1-7-12-17(2)24-22(27)25-18(3)13-8-11-16-21(26)19-14-9-10-15-20(19)23(4,5)6;1-7-11-17(2)24-22(27)25-18(3)12-8-9-15-21(26)19-13-10-14-20(16-19)23(4,5)6;1-7-10-17(2)24-22(27)25-18(3)11-8-9-12-21(26)19-13-15-20(16-14-19)23(4,5)6;;;/h9-10,14-15,17-18H,7-8,11-13,16H2,1-6H3,(H2,24,25,27);10,13-14,16-18H,7-9,11-12,15H2,1-6H3,(H2,24,25,27);13-18H,7-12H2,1-6H3,(H2,24,25,27);3*1H4
InChIKeyHYWLAECHWBSYAZ-UHFFFAOYSA-N
XLogP18.72
TPSA174.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.84
LogP ≤ 518.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[7-(2-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(3-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(4-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(3-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(4-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;methane?
The IUPAC name of 1-[7-(2-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(3-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(4-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;methane (CID 167587331) is 1-[7-(2-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(3-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(4-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;methane.
What is the SMILES notation for 1-[7-(2-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(3-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(4-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;methane?
The canonical SMILES for 1-[7-(2-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(3-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(4-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;methane is C.C.C.CCCC(C)NC(=O)NC(C)CCCCC(=O)c1ccc(C(C)(C)C)cc1.CCCC(C)NC(=O)NC(C)CCCCC(=O)c1cccc(C(C)(C)C)c1.CCCC(C)NC(=O)NC(C)CCCCC(=O)c1ccccc1C(C)(C)C.
What is the InChIKey of 1-[7-(2-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(3-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(4-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;methane?
The InChIKey is HYWLAECHWBSYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H38N2O2.3CH4/c1-7-12-17(2)24-22(27)25-18(3)13-8-11-16-21(26)19-14-9-10-15-20(19)23(4,5)6;1-7-11-17(2)24-22(27)25-18(3)12-8-9-15-21(26)19-13-10-14-20(16-19)23(4,5)6;1-7-10-17(2)24-22(27)25-18(3)11-8-9-12-21(26)19-13-15-20(16-14-19)23(4,5)6;;;/h9-10,14-15,17-18H,7-8,11-13,16H2,1-6H3,(H2,24,25,27);10,13-14,16-18H,7-9,11-12,15H2,1-6H3,(H2,24,25,27);13-18H,7-12H2,1-6H3,(H2,24,25,27);3*1H4.
What are the key properties of 1-[7-(2-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(3-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(4-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;methane?
1-[7-(2-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(3-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(4-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;methane has a molecular weight of 1171.84 g/mol, XLogP of 18.72, 30 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(3-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;1-[7-(4-tert-butylphenyl)-7-oxoheptan-2-yl]-3-pentan-2-ylurea;methane is sourced from PubChem (CID 167587331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).