dimethyl 6-acetyl-5-methyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate

C18H24O5 — CID 139262205

IUPACdimethyl 6-acetyl-5-methyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate
SMILESC=C1CC(C(C)=O)=C(C)CC2CC(C(=O)OC)(C(=O)OC)CC12
InChIInChI=1S/C18H24O5/c1-10-6-13-8-18(16(20)22-4,17(21)23-5)9-15(13)11(2)7-14(10)12(3)19/h13,15H,2,6-9H2,1,3-5H3
InChIKeyIPMFIGFCFGNSID-UHFFFAOYSA-N
MW320.38 g/mol
LogP2.60
Rot. Bonds3

About dimethyl 6-acetyl-5-methyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate

dimethyl 6-acetyl-5-methyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate (PubChem CID 139262205) has the molecular formula C18H24O5 and a molecular weight of 320.38 g/mol. Its IUPAC name is dimethyl 6-acetyl-5-methyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-acetyl-5-methyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate
PubChem CID139262205
Molecular FormulaC18H24O5
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Namedimethyl 6-acetyl-5-methyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate
SMILESC=C1CC(C(C)=O)=C(C)CC2CC(C(=O)OC)(C(=O)OC)CC12
InChIInChI=1S/C18H24O5/c1-10-6-13-8-18(16(20)22-4,17(21)23-5)9-15(13)11(2)7-14(10)12(3)19/h13,15H,2,6-9H2,1,3-5H3
InChIKeyIPMFIGFCFGNSID-UHFFFAOYSA-N
XLogP2.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-acetyl-5-methyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate?
The IUPAC name of dimethyl 6-acetyl-5-methyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate (CID 139262205) is dimethyl 6-acetyl-5-methyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-acetyl-5-methyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 6-acetyl-5-methyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate is C=C1CC(C(C)=O)=C(C)CC2CC(C(=O)OC)(C(=O)OC)CC12.
What is the InChIKey of dimethyl 6-acetyl-5-methyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate?
The InChIKey is IPMFIGFCFGNSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-10-6-13-8-18(16(20)22-4,17(21)23-5)9-15(13)11(2)7-14(10)12(3)19/h13,15H,2,6-9H2,1,3-5H3.
What are the key properties of dimethyl 6-acetyl-5-methyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate?
dimethyl 6-acetyl-5-methyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate has a molecular weight of 320.38 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-acetyl-5-methyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate is sourced from PubChem (CID 139262205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).