dimethyl 1,3a,4,5,6,6a-hexahydropentalene-1,3-dicarboxylate

C12H16O4 — CID 73409291

IUPACdimethyl 1,3a,4,5,6,6a-hexahydropentalene-1,3-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)OC)C2CCCC12
InChIInChI=1S/C12H16O4/c1-15-11(13)9-6-10(12(14)16-2)8-5-3-4-7(8)9/h6-9H,3-5H2,1-2H3
InChIKeySUMHCZIYGSQPBT-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.30
Rot. Bonds2

About dimethyl 1,3a,4,5,6,6a-hexahydropentalene-1,3-dicarboxylate

dimethyl 1,3a,4,5,6,6a-hexahydropentalene-1,3-dicarboxylate (PubChem CID 73409291) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is dimethyl 1,3a,4,5,6,6a-hexahydropentalene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,3a,4,5,6,6a-hexahydropentalene-1,3-dicarboxylate
PubChem CID73409291
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namedimethyl 1,3a,4,5,6,6a-hexahydropentalene-1,3-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)OC)C2CCCC12
InChIInChI=1S/C12H16O4/c1-15-11(13)9-6-10(12(14)16-2)8-5-3-4-7(8)9/h6-9H,3-5H2,1-2H3
InChIKeySUMHCZIYGSQPBT-UHFFFAOYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,3a,4,5,6,6a-hexahydropentalene-1,3-dicarboxylate?
The IUPAC name of dimethyl 1,3a,4,5,6,6a-hexahydropentalene-1,3-dicarboxylate (CID 73409291) is dimethyl 1,3a,4,5,6,6a-hexahydropentalene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 1,3a,4,5,6,6a-hexahydropentalene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 1,3a,4,5,6,6a-hexahydropentalene-1,3-dicarboxylate is COC(=O)C1=CC(C(=O)OC)C2CCCC12.
What is the InChIKey of dimethyl 1,3a,4,5,6,6a-hexahydropentalene-1,3-dicarboxylate?
The InChIKey is SUMHCZIYGSQPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-11(13)9-6-10(12(14)16-2)8-5-3-4-7(8)9/h6-9H,3-5H2,1-2H3.
What are the key properties of dimethyl 1,3a,4,5,6,6a-hexahydropentalene-1,3-dicarboxylate?
dimethyl 1,3a,4,5,6,6a-hexahydropentalene-1,3-dicarboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,3a,4,5,6,6a-hexahydropentalene-1,3-dicarboxylate is sourced from PubChem (CID 73409291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).