methyl 3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate

C11H18O2 — CID 549195

IUPACmethyl 3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
SMILESCOC(=O)C1CC(C)C2CCCC12
InChIInChI=1S/C11H18O2/c1-7-6-10(11(12)13-2)9-5-3-4-8(7)9/h7-10H,3-6H2,1-2H3
InChIKeySJGBAOXNSRAMEZ-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.23
Rot. Bonds1

About methyl 3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate

methyl 3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate (PubChem CID 549195) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
PubChem CID549195
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
SMILESCOC(=O)C1CC(C)C2CCCC12
InChIInChI=1S/C11H18O2/c1-7-6-10(11(12)13-2)9-5-3-4-8(7)9/h7-10H,3-6H2,1-2H3
InChIKeySJGBAOXNSRAMEZ-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The IUPAC name of methyl 3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate (CID 549195) is methyl 3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate.
What is the SMILES notation for methyl 3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The canonical SMILES for methyl 3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate is COC(=O)C1CC(C)C2CCCC12.
What is the InChIKey of methyl 3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The InChIKey is SJGBAOXNSRAMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-7-6-10(11(12)13-2)9-5-3-4-8(7)9/h7-10H,3-6H2,1-2H3.
What are the key properties of methyl 3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
methyl 3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate is sourced from PubChem (CID 549195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).