2,5-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene

C10H18 — CID 557191

IUPAC2,5-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCC1CC2CC(C)CC2C1
InChIInChI=1S/C10H18/c1-7-3-9-5-8(2)6-10(9)4-7/h7-10H,3-6H2,1-2H3
InChIKeySQRZZYQFRGXZID-UHFFFAOYSA-N
MW138.25 g/mol
LogP3.08
Rot. Bonds

About 2,5-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene

2,5-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 557191) has the molecular formula C10H18 and a molecular weight of 138.25 g/mol. Its IUPAC name is 2,5-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name2,5-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID557191
Molecular FormulaC10H18
Molecular Weight138.25 g/mol
Exact Mass138.14
IUPAC Name2,5-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCC1CC2CC(C)CC2C1
InChIInChI=1S/C10H18/c1-7-3-9-5-8(2)6-10(9)4-7/h7-10H,3-6H2,1-2H3
InChIKeySQRZZYQFRGXZID-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of 2,5-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 557191) is 2,5-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for 2,5-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for 2,5-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene is CC1CC2CC(C)CC2C1.
What is the InChIKey of 2,5-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is SQRZZYQFRGXZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18/c1-7-3-9-5-8(2)6-10(9)4-7/h7-10H,3-6H2,1-2H3.
What are the key properties of 2,5-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
2,5-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 138.25 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 557191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).