2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene

C29H50 — CID 19008463

IUPAC2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene
SMILESCCCCCCCCCC1CCC(CCc2ccc(CCCCC)cc2C)CC1
InChIInChI=1S/C29H50/c1-4-6-8-9-10-11-13-14-26-16-18-27(19-17-26)20-22-29-23-21-28(24-25(29)3)15-12-7-5-2/h21,23-24,26-27H,4-20,22H2,1-3H3
InChIKeyXAJNUDYWJFBPEE-UHFFFAOYSA-N
MW398.72 g/mol
LogP9.61
Rot. Bonds15

About 2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene

2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene (PubChem CID 19008463) has the molecular formula C29H50 and a molecular weight of 398.72 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene.

Molecular Properties

Compound Name2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene
PubChem CID19008463
Molecular FormulaC29H50
Molecular Weight398.72 g/mol
Exact Mass398.39
IUPAC Name2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene
SMILESCCCCCCCCCC1CCC(CCc2ccc(CCCCC)cc2C)CC1
InChIInChI=1S/C29H50/c1-4-6-8-9-10-11-13-14-26-16-18-27(19-17-26)20-22-29-23-21-28(24-25(29)3)15-12-7-5-2/h21,23-24,26-27H,4-20,22H2,1-3H3
InChIKeyXAJNUDYWJFBPEE-UHFFFAOYSA-N
XLogP9.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.72
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene
CID 19008279
2-methyl-1-[3-methyl-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-[2-(4-nonylcyclohexyl)ethyl]benzene
CID 18649509
2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene
CID 19008146
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
2-methyl-N-octyl-4-[2-(4-pentylcyclohexyl)ethyl]aniline
CID 19008306
1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965894
2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine
CID 54549781
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821
4-[4-(4-pentylcyclohexyl)butyl]phenol
CID 19371124
1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965949
1,3-bis(2-cyclopropylethyl)-5-methylbenzene;1-(3-cyclopropylpropyl)-3-pentylbenzene
CID 170966148
4-ethyl-2-methyl-1-pentylbenzene
CID 143596455

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene?
The IUPAC name of 2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene (CID 19008463) is 2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene.
What is the SMILES notation for 2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene?
The canonical SMILES for 2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene is CCCCCCCCCC1CCC(CCc2ccc(CCCCC)cc2C)CC1.
What is the InChIKey of 2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene?
The InChIKey is XAJNUDYWJFBPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50/c1-4-6-8-9-10-11-13-14-26-16-18-27(19-17-26)20-22-29-23-21-28(24-25(29)3)15-12-7-5-2/h21,23-24,26-27H,4-20,22H2,1-3H3.
What are the key properties of 2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene?
2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene has a molecular weight of 398.72 g/mol, XLogP of 9.61, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene is sourced from PubChem (CID 19008463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).