1-butyl-2-ethyl-5-pentan-2-ylcycloheptane

C18H36 — CID 123958612

IUPAC1-butyl-2-ethyl-5-pentan-2-ylcycloheptane
SMILESCCCCC1CCC(C(C)CCC)CCC1CC
InChIInChI=1S/C18H36/c1-5-8-10-18-14-13-17(15(4)9-6-2)12-11-16(18)7-3/h15-18H,5-14H2,1-4H3
InChIKeyATOGCODFBIEIBL-UHFFFAOYSA-N
MW252.49 g/mol
LogP6.45
Rot. Bonds7

About 1-butyl-2-ethyl-5-pentan-2-ylcycloheptane

1-butyl-2-ethyl-5-pentan-2-ylcycloheptane (PubChem CID 123958612) has the molecular formula C18H36 and a molecular weight of 252.49 g/mol. Its IUPAC name is 1-butyl-2-ethyl-5-pentan-2-ylcycloheptane.

Molecular Properties

Compound Name1-butyl-2-ethyl-5-pentan-2-ylcycloheptane
PubChem CID123958612
Molecular FormulaC18H36
Molecular Weight252.49 g/mol
Exact Mass252.28
IUPAC Name1-butyl-2-ethyl-5-pentan-2-ylcycloheptane
SMILESCCCCC1CCC(C(C)CCC)CCC1CC
InChIInChI=1S/C18H36/c1-5-8-10-18-14-13-17(15(4)9-6-2)12-11-16(18)7-3/h15-18H,5-14H2,1-4H3
InChIKeyATOGCODFBIEIBL-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.49
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-ethyl-5-pentan-2-ylcycloheptane?
The IUPAC name of 1-butyl-2-ethyl-5-pentan-2-ylcycloheptane (CID 123958612) is 1-butyl-2-ethyl-5-pentan-2-ylcycloheptane.
What is the SMILES notation for 1-butyl-2-ethyl-5-pentan-2-ylcycloheptane?
The canonical SMILES for 1-butyl-2-ethyl-5-pentan-2-ylcycloheptane is CCCCC1CCC(C(C)CCC)CCC1CC.
What is the InChIKey of 1-butyl-2-ethyl-5-pentan-2-ylcycloheptane?
The InChIKey is ATOGCODFBIEIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36/c1-5-8-10-18-14-13-17(15(4)9-6-2)12-11-16(18)7-3/h15-18H,5-14H2,1-4H3.
What are the key properties of 1-butyl-2-ethyl-5-pentan-2-ylcycloheptane?
1-butyl-2-ethyl-5-pentan-2-ylcycloheptane has a molecular weight of 252.49 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-ethyl-5-pentan-2-ylcycloheptane is sourced from PubChem (CID 123958612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).