1-ethyl-1,2,2,4,4,6,6-heptapropylcyclooctane

C31H62 — CID 59037493

IUPAC1-ethyl-1,2,2,4,4,6,6-heptapropylcyclooctane
SMILESCCCC1(CCC)CCC(CC)(CCC)C(CCC)(CCC)CC(CCC)(CCC)C1
InChIInChI=1S/C31H62/c1-9-17-28(18-10-2)24-25-30(16-8,21-13-5)31(22-14-6,23-15-7)27-29(26-28,19-11-3)20-12-4/h9-27H2,1-8H3
InChIKeyGIFLXSCIALWJIX-UHFFFAOYSA-N
MW434.84 g/mol
LogP11.52
Rot. Bonds15

About 1-ethyl-1,2,2,4,4,6,6-heptapropylcyclooctane

1-ethyl-1,2,2,4,4,6,6-heptapropylcyclooctane (PubChem CID 59037493) has the molecular formula C31H62 and a molecular weight of 434.84 g/mol. Its IUPAC name is 1-ethyl-1,2,2,4,4,6,6-heptapropylcyclooctane.

Molecular Properties

Compound Name1-ethyl-1,2,2,4,4,6,6-heptapropylcyclooctane
PubChem CID59037493
Molecular FormulaC31H62
Molecular Weight434.84 g/mol
Exact Mass434.49
IUPAC Name1-ethyl-1,2,2,4,4,6,6-heptapropylcyclooctane
SMILESCCCC1(CCC)CCC(CC)(CCC)C(CCC)(CCC)CC(CCC)(CCC)C1
InChIInChI=1S/C31H62/c1-9-17-28(18-10-2)24-25-30(16-8,21-13-5)31(22-14-6,23-15-7)27-29(26-28,19-11-3)20-12-4/h9-27H2,1-8H3
InChIKeyGIFLXSCIALWJIX-UHFFFAOYSA-N
XLogP11.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.84
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1,2,2,4,4,6,6-heptapropylcyclooctane?
The IUPAC name of 1-ethyl-1,2,2,4,4,6,6-heptapropylcyclooctane (CID 59037493) is 1-ethyl-1,2,2,4,4,6,6-heptapropylcyclooctane.
What is the SMILES notation for 1-ethyl-1,2,2,4,4,6,6-heptapropylcyclooctane?
The canonical SMILES for 1-ethyl-1,2,2,4,4,6,6-heptapropylcyclooctane is CCCC1(CCC)CCC(CC)(CCC)C(CCC)(CCC)CC(CCC)(CCC)C1.
What is the InChIKey of 1-ethyl-1,2,2,4,4,6,6-heptapropylcyclooctane?
The InChIKey is GIFLXSCIALWJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62/c1-9-17-28(18-10-2)24-25-30(16-8,21-13-5)31(22-14-6,23-15-7)27-29(26-28,19-11-3)20-12-4/h9-27H2,1-8H3.
What are the key properties of 1-ethyl-1,2,2,4,4,6,6-heptapropylcyclooctane?
1-ethyl-1,2,2,4,4,6,6-heptapropylcyclooctane has a molecular weight of 434.84 g/mol, XLogP of 11.52, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,2,2,4,4,6,6-heptapropylcyclooctane is sourced from PubChem (CID 59037493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).