dimethyl 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate

C18H24O5 — CID 139262230

IUPACdimethyl 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESC=C1CC=C(C(C)=O)CC2(C)CC(C(=O)OC)(C(=O)OC)CC12
InChIInChI=1S/C18H24O5/c1-11-6-7-13(12(2)19)8-17(3)10-18(9-14(11)17,15(20)22-4)16(21)23-5/h7,14H,1,6,8-10H2,2-5H3
InChIKeyOLHOCPUHHXPOQO-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.60
Rot. Bonds3

About dimethyl 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate

dimethyl 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate (PubChem CID 139262230) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is dimethyl 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate
PubChem CID139262230
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namedimethyl 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESC=C1CC=C(C(C)=O)CC2(C)CC(C(=O)OC)(C(=O)OC)CC12
InChIInChI=1S/C18H24O5/c1-11-6-7-13(12(2)19)8-17(3)10-18(9-14(11)17,15(20)22-4)16(21)23-5/h7,14H,1,6,8-10H2,2-5H3
InChIKeyOLHOCPUHHXPOQO-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 ≤ 500320.39
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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Related Compounds

dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate
CID 11032791
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CID 139262222
dimethyl 5-acetyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate
CID 139262226
dimethyl (3aS,8aR)-3a-methyl-8-methylidene-1,2,3,4,7,8a-hexahydroazulene-2,5-dicarboxylate
CID 135054205
dimethyl 3-acetyl-5-methylcyclohex-3-ene-1,1-dicarboxylate
CID 101465744
dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11791244
dimethyl 4-methylidene-3-prop-1-en-2-ylcycloheptane-1,1-dicarboxylate
CID 10801710
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
methyl 3,3,11,11-tetramethyl-9-methylidene-1,5-dioxaspiro[5.5]undecane-10-carboxylate
CID 102007340
methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
CID 11954660
methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017
dimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate
CID 155931018

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate?
The IUPAC name of dimethyl 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate (CID 139262230) is dimethyl 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate is C=C1CC=C(C(C)=O)CC2(C)CC(C(=O)OC)(C(=O)OC)CC12.
What is the InChIKey of dimethyl 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate?
The InChIKey is OLHOCPUHHXPOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-11-6-7-13(12(2)19)8-17(3)10-18(9-14(11)17,15(20)22-4)16(21)23-5/h7,14H,1,6,8-10H2,2-5H3.
What are the key properties of dimethyl 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate?
dimethyl 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate has a molecular weight of 320.39 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 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate is sourced from PubChem (CID 139262230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).