1-(3-tert-butylhexyl)-4-heptan-4-ylcyclohexane

C23H46 — CID 143289230

IUPAC1-(3-tert-butylhexyl)-4-heptan-4-ylcyclohexane
SMILESCCCC(CCC)C1CCC(CCC(CCC)C(C)(C)C)CC1
InChIInChI=1S/C23H46/c1-7-10-20(11-8-2)21-16-13-19(14-17-21)15-18-22(12-9-3)23(4,5)6/h19-22H,7-18H2,1-6H3
InChIKeyBNSZZFGYDKZIEY-UHFFFAOYSA-N
MW322.62 g/mol
LogP8.25
Rot. Bonds10

About 1-(3-tert-butylhexyl)-4-heptan-4-ylcyclohexane

1-(3-tert-butylhexyl)-4-heptan-4-ylcyclohexane (PubChem CID 143289230) has the molecular formula C23H46 and a molecular weight of 322.62 g/mol. Its IUPAC name is 1-(3-tert-butylhexyl)-4-heptan-4-ylcyclohexane.

Molecular Properties

Compound Name1-(3-tert-butylhexyl)-4-heptan-4-ylcyclohexane
PubChem CID143289230
Molecular FormulaC23H46
Molecular Weight322.62 g/mol
Exact Mass322.36
IUPAC Name1-(3-tert-butylhexyl)-4-heptan-4-ylcyclohexane
SMILESCCCC(CCC)C1CCC(CCC(CCC)C(C)(C)C)CC1
InChIInChI=1S/C23H46/c1-7-10-20(11-8-2)21-16-13-19(14-17-21)15-18-22(12-9-3)23(4,5)6/h19-22H,7-18H2,1-6H3
InChIKeyBNSZZFGYDKZIEY-UHFFFAOYSA-N
XLogP8.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.62
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylhexyl)-4-heptan-4-ylcyclohexane?
The IUPAC name of 1-(3-tert-butylhexyl)-4-heptan-4-ylcyclohexane (CID 143289230) is 1-(3-tert-butylhexyl)-4-heptan-4-ylcyclohexane.
What is the SMILES notation for 1-(3-tert-butylhexyl)-4-heptan-4-ylcyclohexane?
The canonical SMILES for 1-(3-tert-butylhexyl)-4-heptan-4-ylcyclohexane is CCCC(CCC)C1CCC(CCC(CCC)C(C)(C)C)CC1.
What is the InChIKey of 1-(3-tert-butylhexyl)-4-heptan-4-ylcyclohexane?
The InChIKey is BNSZZFGYDKZIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46/c1-7-10-20(11-8-2)21-16-13-19(14-17-21)15-18-22(12-9-3)23(4,5)6/h19-22H,7-18H2,1-6H3.
What are the key properties of 1-(3-tert-butylhexyl)-4-heptan-4-ylcyclohexane?
1-(3-tert-butylhexyl)-4-heptan-4-ylcyclohexane has a molecular weight of 322.62 g/mol, XLogP of 8.25, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylhexyl)-4-heptan-4-ylcyclohexane is sourced from PubChem (CID 143289230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).