7-butyl-6-methyl-2-(2-propan-2-ylspiro[3.3]heptan-6-yl)-3-propylspiro[3.3]heptane

C25H44 — CID 20695687

IUPAC7-butyl-6-methyl-2-(2-propan-2-ylspiro[3.3]heptan-6-yl)-3-propylspiro[3.3]heptane
SMILESCCCCC1C(C)CC12CC(C1CC3(CC(C(C)C)C3)C1)C2CCC
InChIInChI=1S/C25H44/c1-6-8-10-22-18(5)11-25(22)16-21(23(25)9-7-2)20-14-24(15-20)12-19(13-24)17(3)4/h17-23H,6-16H2,1-5H3
InChIKeyPNZLUQJAHAWPSK-UHFFFAOYSA-N
MW344.63 g/mol
LogP7.72
Rot. Bonds7

About 7-butyl-6-methyl-2-(2-propan-2-ylspiro[3.3]heptan-6-yl)-3-propylspiro[3.3]heptane

7-butyl-6-methyl-2-(2-propan-2-ylspiro[3.3]heptan-6-yl)-3-propylspiro[3.3]heptane (PubChem CID 20695687) has the molecular formula C25H44 and a molecular weight of 344.63 g/mol. Its IUPAC name is 7-butyl-6-methyl-2-(2-propan-2-ylspiro[3.3]heptan-6-yl)-3-propylspiro[3.3]heptane.

Molecular Properties

Compound Name7-butyl-6-methyl-2-(2-propan-2-ylspiro[3.3]heptan-6-yl)-3-propylspiro[3.3]heptane
PubChem CID20695687
Molecular FormulaC25H44
Molecular Weight344.63 g/mol
Exact Mass344.34
IUPAC Name7-butyl-6-methyl-2-(2-propan-2-ylspiro[3.3]heptan-6-yl)-3-propylspiro[3.3]heptane
SMILESCCCCC1C(C)CC12CC(C1CC3(CC(C(C)C)C3)C1)C2CCC
InChIInChI=1S/C25H44/c1-6-8-10-22-18(5)11-25(22)16-21(23(25)9-7-2)20-14-24(15-20)12-19(13-24)17(3)4/h17-23H,6-16H2,1-5H3
InChIKeyPNZLUQJAHAWPSK-UHFFFAOYSA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.63
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-6-methyl-2-(2-propan-2-ylspiro[3.3]heptan-6-yl)-3-propylspiro[3.3]heptane?
The IUPAC name of 7-butyl-6-methyl-2-(2-propan-2-ylspiro[3.3]heptan-6-yl)-3-propylspiro[3.3]heptane (CID 20695687) is 7-butyl-6-methyl-2-(2-propan-2-ylspiro[3.3]heptan-6-yl)-3-propylspiro[3.3]heptane.
What is the SMILES notation for 7-butyl-6-methyl-2-(2-propan-2-ylspiro[3.3]heptan-6-yl)-3-propylspiro[3.3]heptane?
The canonical SMILES for 7-butyl-6-methyl-2-(2-propan-2-ylspiro[3.3]heptan-6-yl)-3-propylspiro[3.3]heptane is CCCCC1C(C)CC12CC(C1CC3(CC(C(C)C)C3)C1)C2CCC.
What is the InChIKey of 7-butyl-6-methyl-2-(2-propan-2-ylspiro[3.3]heptan-6-yl)-3-propylspiro[3.3]heptane?
The InChIKey is PNZLUQJAHAWPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44/c1-6-8-10-22-18(5)11-25(22)16-21(23(25)9-7-2)20-14-24(15-20)12-19(13-24)17(3)4/h17-23H,6-16H2,1-5H3.
What are the key properties of 7-butyl-6-methyl-2-(2-propan-2-ylspiro[3.3]heptan-6-yl)-3-propylspiro[3.3]heptane?
7-butyl-6-methyl-2-(2-propan-2-ylspiro[3.3]heptan-6-yl)-3-propylspiro[3.3]heptane has a molecular weight of 344.63 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-6-methyl-2-(2-propan-2-ylspiro[3.3]heptan-6-yl)-3-propylspiro[3.3]heptane is sourced from PubChem (CID 20695687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).