5-(2,5-dimethylheptan-3-yl)-2-methyl-1-propan-2-yl-3-propylcyclohexane;propane

C28H60 — CID 143342016

IUPAC5-(2,5-dimethylheptan-3-yl)-2-methyl-1-propan-2-yl-3-propylcyclohexane;propane
SMILESCCC.CCC.CCCC1CC(C(CC(C)CC)C(C)C)CC(C(C)C)C1C
InChIInChI=1S/C22H44.2C3H8/c1-9-11-19-13-20(14-21(15(3)4)18(19)8)22(16(5)6)12-17(7)10-2;2*1-3-2/h15-22H,9-14H2,1-8H3;2*3H2,1-2H3
InChIKeyYWRULNQSJBLKHE-UHFFFAOYSA-N
MW396.79 g/mol
LogP10.26
Rot. Bonds8

About 5-(2,5-dimethylheptan-3-yl)-2-methyl-1-propan-2-yl-3-propylcyclohexane;propane

5-(2,5-dimethylheptan-3-yl)-2-methyl-1-propan-2-yl-3-propylcyclohexane;propane (PubChem CID 143342016) has the molecular formula C28H60 and a molecular weight of 396.79 g/mol. Its IUPAC name is 5-(2,5-dimethylheptan-3-yl)-2-methyl-1-propan-2-yl-3-propylcyclohexane;propane.

Molecular Properties

Compound Name5-(2,5-dimethylheptan-3-yl)-2-methyl-1-propan-2-yl-3-propylcyclohexane;propane
PubChem CID143342016
Molecular FormulaC28H60
Molecular Weight396.79 g/mol
Exact Mass396.47
IUPAC Name5-(2,5-dimethylheptan-3-yl)-2-methyl-1-propan-2-yl-3-propylcyclohexane;propane
SMILESCCC.CCC.CCCC1CC(C(CC(C)CC)C(C)C)CC(C(C)C)C1C
InChIInChI=1S/C22H44.2C3H8/c1-9-11-19-13-20(14-21(15(3)4)18(19)8)22(16(5)6)12-17(7)10-2;2*1-3-2/h15-22H,9-14H2,1-8H3;2*3H2,1-2H3
InChIKeyYWRULNQSJBLKHE-UHFFFAOYSA-N
XLogP10.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.79
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylheptan-3-yl)-2-methyl-1-propan-2-yl-3-propylcyclohexane;propane?
The IUPAC name of 5-(2,5-dimethylheptan-3-yl)-2-methyl-1-propan-2-yl-3-propylcyclohexane;propane (CID 143342016) is 5-(2,5-dimethylheptan-3-yl)-2-methyl-1-propan-2-yl-3-propylcyclohexane;propane.
What is the SMILES notation for 5-(2,5-dimethylheptan-3-yl)-2-methyl-1-propan-2-yl-3-propylcyclohexane;propane?
The canonical SMILES for 5-(2,5-dimethylheptan-3-yl)-2-methyl-1-propan-2-yl-3-propylcyclohexane;propane is CCC.CCC.CCCC1CC(C(CC(C)CC)C(C)C)CC(C(C)C)C1C.
What is the InChIKey of 5-(2,5-dimethylheptan-3-yl)-2-methyl-1-propan-2-yl-3-propylcyclohexane;propane?
The InChIKey is YWRULNQSJBLKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44.2C3H8/c1-9-11-19-13-20(14-21(15(3)4)18(19)8)22(16(5)6)12-17(7)10-2;2*1-3-2/h15-22H,9-14H2,1-8H3;2*3H2,1-2H3.
What are the key properties of 5-(2,5-dimethylheptan-3-yl)-2-methyl-1-propan-2-yl-3-propylcyclohexane;propane?
5-(2,5-dimethylheptan-3-yl)-2-methyl-1-propan-2-yl-3-propylcyclohexane;propane has a molecular weight of 396.79 g/mol, XLogP of 10.26, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylheptan-3-yl)-2-methyl-1-propan-2-yl-3-propylcyclohexane;propane is sourced from PubChem (CID 143342016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).