1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane

C35H74 — CID 169000947

IUPAC1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane
SMILESCC.CC.CC(C)CCCC(C)CCCC1CCC(C)CC1.CC(C)CCCC1CCCC(C)C1
InChIInChI=1S/C18H36.C13H26.2C2H6/c1-15(2)7-5-8-16(3)9-6-10-18-13-11-17(4)12-14-18;1-11(2)6-4-8-13-9-5-7-12(3)10-13;2*1-2/h15-18H,5-14H2,1-4H3;11-13H,4-10H2,1-3H3;2*1-2H3
InChIKeyFRNTVDKKGCPQFF-UHFFFAOYSA-N
MW494.98 g/mol
LogP13.14
Rot. Bonds12

About 1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane

1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane (PubChem CID 169000947) has the molecular formula C35H74 and a molecular weight of 494.98 g/mol. Its IUPAC name is 1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane.

Molecular Properties

Compound Name1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane
PubChem CID169000947
Molecular FormulaC35H74
Molecular Weight494.98 g/mol
Exact Mass494.58
IUPAC Name1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane
SMILESCC.CC.CC(C)CCCC(C)CCCC1CCC(C)CC1.CC(C)CCCC1CCCC(C)C1
InChIInChI=1S/C18H36.C13H26.2C2H6/c1-15(2)7-5-8-16(3)9-6-10-18-13-11-17(4)12-14-18;1-11(2)6-4-8-13-9-5-7-12(3)10-13;2*1-2/h15-18H,5-14H2,1-4H3;11-13H,4-10H2,1-3H3;2*1-2H3
InChIKeyFRNTVDKKGCPQFF-UHFFFAOYSA-N
XLogP13.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane?
The IUPAC name of 1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane (CID 169000947) is 1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane.
What is the SMILES notation for 1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane?
The canonical SMILES for 1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane is CC.CC.CC(C)CCCC(C)CCCC1CCC(C)CC1.CC(C)CCCC1CCCC(C)C1.
What is the InChIKey of 1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane?
The InChIKey is FRNTVDKKGCPQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36.C13H26.2C2H6/c1-15(2)7-5-8-16(3)9-6-10-18-13-11-17(4)12-14-18;1-11(2)6-4-8-13-9-5-7-12(3)10-13;2*1-2/h15-18H,5-14H2,1-4H3;11-13H,4-10H2,1-3H3;2*1-2H3.
What are the key properties of 1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane?
1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane has a molecular weight of 494.98 g/mol, XLogP of 13.14, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane is sourced from PubChem (CID 169000947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).