1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene;N-methylformamide;2-methylprop-1-ene

C34H53NO — CID 145235126

IUPAC1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene;N-methylformamide;2-methylprop-1-ene
SMILESC=C(C)C.CCCCCCCC1CCC(c2ccc(-c3ccc(CCC)cc3)cc2)CC1.CNC=O
InChIInChI=1S/C28H40.C4H8.C2H5NO/c1-3-5-6-7-8-10-24-13-17-26(18-14-24)28-21-19-27(20-22-28)25-15-11-23(9-4-2)12-16-25;1-4(2)3;1-3-2-4/h11-12,15-16,19-22,24,26H,3-10,13-14,17-18H2,1-2H3;1H2,2-3H3;2H,1H3,(H,3,4)
InChIKeyAGOYNXZOPTUFME-UHFFFAOYSA-N
MW491.80 g/mol
LogP9.89
Rot. Bonds11

About 1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene;N-methylformamide;2-methylprop-1-ene

1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene;N-methylformamide;2-methylprop-1-ene (PubChem CID 145235126) has the molecular formula C34H53NO and a molecular weight of 491.80 g/mol. Its IUPAC name is 1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene;N-methylformamide;2-methylprop-1-ene.

Molecular Properties

Compound Name1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene;N-methylformamide;2-methylprop-1-ene
PubChem CID145235126
Molecular FormulaC34H53NO
Molecular Weight491.80 g/mol
Exact Mass491.41
IUPAC Name1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene;N-methylformamide;2-methylprop-1-ene
SMILESC=C(C)C.CCCCCCCC1CCC(c2ccc(-c3ccc(CCC)cc3)cc2)CC1.CNC=O
InChIInChI=1S/C28H40.C4H8.C2H5NO/c1-3-5-6-7-8-10-24-13-17-26(18-14-24)28-21-19-27(20-22-28)25-15-11-23(9-4-2)12-16-25;1-4(2)3;1-3-2-4/h11-12,15-16,19-22,24,26H,3-10,13-14,17-18H2,1-2H3;1H2,2-3H3;2H,1H3,(H,3,4)
InChIKeyAGOYNXZOPTUFME-UHFFFAOYSA-N
XLogP9.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.80
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hexylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20539374
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20538985
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene;N-methylformamide;2-methylprop-1-ene?
The IUPAC name of 1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene;N-methylformamide;2-methylprop-1-ene (CID 145235126) is 1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene;N-methylformamide;2-methylprop-1-ene.
What is the SMILES notation for 1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene;N-methylformamide;2-methylprop-1-ene?
The canonical SMILES for 1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene;N-methylformamide;2-methylprop-1-ene is C=C(C)C.CCCCCCCC1CCC(c2ccc(-c3ccc(CCC)cc3)cc2)CC1.CNC=O.
What is the InChIKey of 1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene;N-methylformamide;2-methylprop-1-ene?
The InChIKey is AGOYNXZOPTUFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40.C4H8.C2H5NO/c1-3-5-6-7-8-10-24-13-17-26(18-14-24)28-21-19-27(20-22-28)25-15-11-23(9-4-2)12-16-25;1-4(2)3;1-3-2-4/h11-12,15-16,19-22,24,26H,3-10,13-14,17-18H2,1-2H3;1H2,2-3H3;2H,1H3,(H,3,4).
What are the key properties of 1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene;N-methylformamide;2-methylprop-1-ene?
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene;N-methylformamide;2-methylprop-1-ene has a molecular weight of 491.80 g/mol, XLogP of 9.89, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene;N-methylformamide;2-methylprop-1-ene is sourced from PubChem (CID 145235126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).