2-ethyl-1-methyl-4-(7-methyloctyl)-3-propylcyclohexane

C21H42 — CID 145259223

IUPAC2-ethyl-1-methyl-4-(7-methyloctyl)-3-propylcyclohexane
SMILESCCCC1C(CCCCCCC(C)C)CCC(C)C1CC
InChIInChI=1S/C21H42/c1-6-12-21-19(16-15-18(5)20(21)7-2)14-11-9-8-10-13-17(3)4/h17-21H,6-16H2,1-5H3
InChIKeyNLLUNHMNIPZDLY-UHFFFAOYSA-N
MW294.57 g/mol
LogP7.47
Rot. Bonds10

About 2-ethyl-1-methyl-4-(7-methyloctyl)-3-propylcyclohexane

2-ethyl-1-methyl-4-(7-methyloctyl)-3-propylcyclohexane (PubChem CID 145259223) has the molecular formula C21H42 and a molecular weight of 294.57 g/mol. Its IUPAC name is 2-ethyl-1-methyl-4-(7-methyloctyl)-3-propylcyclohexane.

Molecular Properties

Compound Name2-ethyl-1-methyl-4-(7-methyloctyl)-3-propylcyclohexane
PubChem CID145259223
Molecular FormulaC21H42
Molecular Weight294.57 g/mol
Exact Mass294.33
IUPAC Name2-ethyl-1-methyl-4-(7-methyloctyl)-3-propylcyclohexane
SMILESCCCC1C(CCCCCCC(C)C)CCC(C)C1CC
InChIInChI=1S/C21H42/c1-6-12-21-19(16-15-18(5)20(21)7-2)14-11-9-8-10-13-17(3)4/h17-21H,6-16H2,1-5H3
InChIKeyNLLUNHMNIPZDLY-UHFFFAOYSA-N
XLogP7.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.57
LogP ≤ 57.47
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

3-ethyl-1-hexyl-4-methyl-2-propylcyclohexane
CID 123913316
1-methyl-2-(7-methyloctyl)cyclopropane
CID 123963548
(1R)-1-methyl-2,3-dipropylcyclopentane
CID 168721749
1-ethyl-2-(5-methylhexyl)cyclopropane
CID 123182568
1-ethyl-3-methyl-2-pentylcyclopentane
CID 91079962
2-(4-methylpentyl)-5-pentylcyclopentan-1-ol
CID 22937327
1-butan-2-yl-3-methyl-2-(6-methylheptyl)cyclohexane
CID 143260975
1,3-diethyl-4-methyl-2-propylcyclopentane
CID 143310394
1-methyl-3-propan-2-yl-2-propylcyclopentane
CID 123480438
1,4-dideuterio-1-ethyl-2-(7-methyloctyl)cyclohexane
CID 172781705
1-butyl-2-(16,21-dimethyldocosyl)cyclohexane;2,7,25,30-tetramethylhentriacontane;3,8,24,29-tetramethylhentriacontane
CID 160713587
2-ethyl-6-(5-methylhexyl)bicyclo[2.2.0]hexane
CID 123529702

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methyl-4-(7-methyloctyl)-3-propylcyclohexane?
The IUPAC name of 2-ethyl-1-methyl-4-(7-methyloctyl)-3-propylcyclohexane (CID 145259223) is 2-ethyl-1-methyl-4-(7-methyloctyl)-3-propylcyclohexane.
What is the SMILES notation for 2-ethyl-1-methyl-4-(7-methyloctyl)-3-propylcyclohexane?
The canonical SMILES for 2-ethyl-1-methyl-4-(7-methyloctyl)-3-propylcyclohexane is CCCC1C(CCCCCCC(C)C)CCC(C)C1CC.
What is the InChIKey of 2-ethyl-1-methyl-4-(7-methyloctyl)-3-propylcyclohexane?
The InChIKey is NLLUNHMNIPZDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42/c1-6-12-21-19(16-15-18(5)20(21)7-2)14-11-9-8-10-13-17(3)4/h17-21H,6-16H2,1-5H3.
What are the key properties of 2-ethyl-1-methyl-4-(7-methyloctyl)-3-propylcyclohexane?
2-ethyl-1-methyl-4-(7-methyloctyl)-3-propylcyclohexane has a molecular weight of 294.57 g/mol, XLogP of 7.47, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-4-(7-methyloctyl)-3-propylcyclohexane is sourced from PubChem (CID 145259223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).