dimethyl 7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate

C17H24O4 — CID 85394113

IUPACdimethyl 7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
SMILESCOC(=O)C1=CCC(C(C)C)CC2C(C(=O)OC)=CCC12
InChIInChI=1S/C17H24O4/c1-10(2)11-5-6-13(16(18)20-3)12-7-8-14(15(12)9-11)17(19)21-4/h6,8,10-12,15H,5,7,9H2,1-4H3
InChIKeyPGWDGWLUCSHIJA-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.89
Rot. Bonds3

About dimethyl 7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate

dimethyl 7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate (PubChem CID 85394113) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is dimethyl 7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
PubChem CID85394113
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namedimethyl 7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
SMILESCOC(=O)C1=CCC(C(C)C)CC2C(C(=O)OC)=CCC12
InChIInChI=1S/C17H24O4/c1-10(2)11-5-6-13(16(18)20-3)12-7-8-14(15(12)9-11)17(19)21-4/h6,8,10-12,15H,5,7,9H2,1-4H3
InChIKeyPGWDGWLUCSHIJA-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate?
The IUPAC name of dimethyl 7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate (CID 85394113) is dimethyl 7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate is COC(=O)C1=CCC(C(C)C)CC2C(C(=O)OC)=CCC12.
What is the InChIKey of dimethyl 7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate?
The InChIKey is PGWDGWLUCSHIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(2)11-5-6-13(16(18)20-3)12-7-8-14(15(12)9-11)17(19)21-4/h6,8,10-12,15H,5,7,9H2,1-4H3.
What are the key properties of dimethyl 7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate?
dimethyl 7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate is sourced from PubChem (CID 85394113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).