ethane;1-methyl-4-(2-methyl-3-propyloctan-2-yl)cyclohexane

C21H44 — CID 143303479

IUPACethane;1-methyl-4-(2-methyl-3-propyloctan-2-yl)cyclohexane
SMILESCC.CCCCCC(CCC)C(C)(C)C1CCC(C)CC1
InChIInChI=1S/C19H38.C2H6/c1-6-8-9-11-17(10-7-2)19(4,5)18-14-12-16(3)13-15-18;1-2/h16-18H,6-15H2,1-5H3;1-2H3
InChIKeyHQQGDDHQRMYBQS-UHFFFAOYSA-N
MW296.58 g/mol
LogP7.86
Rot. Bonds8

About ethane;1-methyl-4-(2-methyl-3-propyloctan-2-yl)cyclohexane

ethane;1-methyl-4-(2-methyl-3-propyloctan-2-yl)cyclohexane (PubChem CID 143303479) has the molecular formula C21H44 and a molecular weight of 296.58 g/mol. Its IUPAC name is ethane;1-methyl-4-(2-methyl-3-propyloctan-2-yl)cyclohexane.

Molecular Properties

Compound Nameethane;1-methyl-4-(2-methyl-3-propyloctan-2-yl)cyclohexane
PubChem CID143303479
Molecular FormulaC21H44
Molecular Weight296.58 g/mol
Exact Mass296.34
IUPAC Nameethane;1-methyl-4-(2-methyl-3-propyloctan-2-yl)cyclohexane
SMILESCC.CCCCCC(CCC)C(C)(C)C1CCC(C)CC1
InChIInChI=1S/C19H38.C2H6/c1-6-8-9-11-17(10-7-2)19(4,5)18-14-12-16(3)13-15-18;1-2/h16-18H,6-15H2,1-5H3;1-2H3
InChIKeyHQQGDDHQRMYBQS-UHFFFAOYSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.58
LogP ≤ 57.86
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

2,3-dimethyloctan-2-ylcyclohexane;ethane
CID 143333378
(2-butyl-1,1-difluorooctyl)cyclopropane
CID 170133403
1-(4-methylcyclohexyl)octylhydrazine
CID 105210539
8-cyclopropyl-9-octylnonadecan-8-amine
CID 118341467
6-tert-butylundecane
CID 90714582
(2,3,3-trimethyl-4-propyloctan-2-yl)cycloheptane
CID 142984331
1-heptan-2-yloxy-4-methylcyclohexane
CID 71132789
9-tert-butylhenicosane
CID 150708915
1-tert-butyl-4-methylcyclohexane;methane;propane
CID 143180691
ethane;tris(methylcyclohexane);octane
CID 142912940
2,4,4-trimethyl-5-propyldecan-2-amine
CID 154971015
5,5-dibutyl-6-propyltetradecane
CID 151501472

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-(2-methyl-3-propyloctan-2-yl)cyclohexane?
The IUPAC name of ethane;1-methyl-4-(2-methyl-3-propyloctan-2-yl)cyclohexane (CID 143303479) is ethane;1-methyl-4-(2-methyl-3-propyloctan-2-yl)cyclohexane.
What is the SMILES notation for ethane;1-methyl-4-(2-methyl-3-propyloctan-2-yl)cyclohexane?
The canonical SMILES for ethane;1-methyl-4-(2-methyl-3-propyloctan-2-yl)cyclohexane is CC.CCCCCC(CCC)C(C)(C)C1CCC(C)CC1.
What is the InChIKey of ethane;1-methyl-4-(2-methyl-3-propyloctan-2-yl)cyclohexane?
The InChIKey is HQQGDDHQRMYBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38.C2H6/c1-6-8-9-11-17(10-7-2)19(4,5)18-14-12-16(3)13-15-18;1-2/h16-18H,6-15H2,1-5H3;1-2H3.
What are the key properties of ethane;1-methyl-4-(2-methyl-3-propyloctan-2-yl)cyclohexane?
ethane;1-methyl-4-(2-methyl-3-propyloctan-2-yl)cyclohexane has a molecular weight of 296.58 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-(2-methyl-3-propyloctan-2-yl)cyclohexane is sourced from PubChem (CID 143303479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).