4-(3-ethylcyclobutyl)-4-(3-methylcyclobutyl)-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene;propane

C25H46 — CID 144530805

IUPAC4-(3-ethylcyclobutyl)-4-(3-methylcyclobutyl)-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene;propane
SMILESCCC.CCC1CC(C2(C3CC(C)C3)CCCCCC3CCCC32)C1
InChIInChI=1S/C22H38.C3H8/c1-3-17-14-20(15-17)22(19-12-16(2)13-19)11-6-4-5-8-18-9-7-10-21(18)22;1-3-2/h16-21H,3-15H2,1-2H3;3H2,1-2H3
InChIKeyMQPCHQATDQDHAN-UHFFFAOYSA-N
MW346.64 g/mol
LogP8.25
Rot. Bonds3

About 4-(3-ethylcyclobutyl)-4-(3-methylcyclobutyl)-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene;propane

4-(3-ethylcyclobutyl)-4-(3-methylcyclobutyl)-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene;propane (PubChem CID 144530805) has the molecular formula C25H46 and a molecular weight of 346.64 g/mol. Its IUPAC name is 4-(3-ethylcyclobutyl)-4-(3-methylcyclobutyl)-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene;propane.

Molecular Properties

Compound Name4-(3-ethylcyclobutyl)-4-(3-methylcyclobutyl)-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene;propane
PubChem CID144530805
Molecular FormulaC25H46
Molecular Weight346.64 g/mol
Exact Mass346.36
IUPAC Name4-(3-ethylcyclobutyl)-4-(3-methylcyclobutyl)-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene;propane
SMILESCCC.CCC1CC(C2(C3CC(C)C3)CCCCCC3CCCC32)C1
InChIInChI=1S/C22H38.C3H8/c1-3-17-14-20(15-17)22(19-12-16(2)13-19)11-6-4-5-8-18-9-7-10-21(18)22;1-3-2/h16-21H,3-15H2,1-2H3;3H2,1-2H3
InChIKeyMQPCHQATDQDHAN-UHFFFAOYSA-N
XLogP8.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.64
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylcyclobutyl)-4-(3-methylcyclobutyl)-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene;propane?
The IUPAC name of 4-(3-ethylcyclobutyl)-4-(3-methylcyclobutyl)-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene;propane (CID 144530805) is 4-(3-ethylcyclobutyl)-4-(3-methylcyclobutyl)-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene;propane.
What is the SMILES notation for 4-(3-ethylcyclobutyl)-4-(3-methylcyclobutyl)-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene;propane?
The canonical SMILES for 4-(3-ethylcyclobutyl)-4-(3-methylcyclobutyl)-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene;propane is CCC.CCC1CC(C2(C3CC(C)C3)CCCCCC3CCCC32)C1.
What is the InChIKey of 4-(3-ethylcyclobutyl)-4-(3-methylcyclobutyl)-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene;propane?
The InChIKey is MQPCHQATDQDHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38.C3H8/c1-3-17-14-20(15-17)22(19-12-16(2)13-19)11-6-4-5-8-18-9-7-10-21(18)22;1-3-2/h16-21H,3-15H2,1-2H3;3H2,1-2H3.
What are the key properties of 4-(3-ethylcyclobutyl)-4-(3-methylcyclobutyl)-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene;propane?
4-(3-ethylcyclobutyl)-4-(3-methylcyclobutyl)-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene;propane has a molecular weight of 346.64 g/mol, XLogP of 8.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylcyclobutyl)-4-(3-methylcyclobutyl)-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene;propane is sourced from PubChem (CID 144530805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).