1-[2,6-dimethyl-3-(2-methylpropyl)heptyl]-2-(2-ethylcyclopropyl)cyclopropane

C21H40 — CID 123812529

IUPAC1-[2,6-dimethyl-3-(2-methylpropyl)heptyl]-2-(2-ethylcyclopropyl)cyclopropane
SMILESCCC1CC1C1CC1CC(C)C(CCC(C)C)CC(C)C
InChIInChI=1S/C21H40/c1-7-17-12-20(17)21-13-19(21)11-16(6)18(10-15(4)5)9-8-14(2)3/h14-21H,7-13H2,1-6H3
InChIKeyXFQBTJPHLDRTSM-UHFFFAOYSA-N
MW292.55 g/mol
LogP6.79
Rot. Bonds10

About 1-[2,6-dimethyl-3-(2-methylpropyl)heptyl]-2-(2-ethylcyclopropyl)cyclopropane

1-[2,6-dimethyl-3-(2-methylpropyl)heptyl]-2-(2-ethylcyclopropyl)cyclopropane (PubChem CID 123812529) has the molecular formula C21H40 and a molecular weight of 292.55 g/mol. Its IUPAC name is 1-[2,6-dimethyl-3-(2-methylpropyl)heptyl]-2-(2-ethylcyclopropyl)cyclopropane.

Molecular Properties

Compound Name1-[2,6-dimethyl-3-(2-methylpropyl)heptyl]-2-(2-ethylcyclopropyl)cyclopropane
PubChem CID123812529
Molecular FormulaC21H40
Molecular Weight292.55 g/mol
Exact Mass292.31
IUPAC Name1-[2,6-dimethyl-3-(2-methylpropyl)heptyl]-2-(2-ethylcyclopropyl)cyclopropane
SMILESCCC1CC1C1CC1CC(C)C(CCC(C)C)CC(C)C
InChIInChI=1S/C21H40/c1-7-17-12-20(17)21-13-19(21)11-16(6)18(10-15(4)5)9-8-14(2)3/h14-21H,7-13H2,1-6H3
InChIKeyXFQBTJPHLDRTSM-UHFFFAOYSA-N
XLogP6.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.55
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-3-(2-methylpropyl)heptyl]-2-(2-ethylcyclopropyl)cyclopropane?
The IUPAC name of 1-[2,6-dimethyl-3-(2-methylpropyl)heptyl]-2-(2-ethylcyclopropyl)cyclopropane (CID 123812529) is 1-[2,6-dimethyl-3-(2-methylpropyl)heptyl]-2-(2-ethylcyclopropyl)cyclopropane.
What is the SMILES notation for 1-[2,6-dimethyl-3-(2-methylpropyl)heptyl]-2-(2-ethylcyclopropyl)cyclopropane?
The canonical SMILES for 1-[2,6-dimethyl-3-(2-methylpropyl)heptyl]-2-(2-ethylcyclopropyl)cyclopropane is CCC1CC1C1CC1CC(C)C(CCC(C)C)CC(C)C.
What is the InChIKey of 1-[2,6-dimethyl-3-(2-methylpropyl)heptyl]-2-(2-ethylcyclopropyl)cyclopropane?
The InChIKey is XFQBTJPHLDRTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40/c1-7-17-12-20(17)21-13-19(21)11-16(6)18(10-15(4)5)9-8-14(2)3/h14-21H,7-13H2,1-6H3.
What are the key properties of 1-[2,6-dimethyl-3-(2-methylpropyl)heptyl]-2-(2-ethylcyclopropyl)cyclopropane?
1-[2,6-dimethyl-3-(2-methylpropyl)heptyl]-2-(2-ethylcyclopropyl)cyclopropane has a molecular weight of 292.55 g/mol, XLogP of 6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-3-(2-methylpropyl)heptyl]-2-(2-ethylcyclopropyl)cyclopropane is sourced from PubChem (CID 123812529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).