methyl (8S,8aR)-8-ethyl-1,2,3,5,8,8a-hexahydroazulene-4-carboxylate

C14H20O2 — CID 138971569

IUPACmethyl (8S,8aR)-8-ethyl-1,2,3,5,8,8a-hexahydroazulene-4-carboxylate
SMILESCC[C@H]1C=CCC(C(=O)OC)=C2CCC[C@@H]21
InChIInChI=1S/C14H20O2/c1-3-10-6-4-9-13(14(15)16-2)12-8-5-7-11(10)12/h4,6,10-11H,3,5,7-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyKJBSGXMJOYLCEL-WDEREUQCSA-N
MW220.31 g/mol
LogP3.24
Rot. Bonds2

About methyl (8S,8aR)-8-ethyl-1,2,3,5,8,8a-hexahydroazulene-4-carboxylate

methyl (8S,8aR)-8-ethyl-1,2,3,5,8,8a-hexahydroazulene-4-carboxylate (PubChem CID 138971569) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is methyl (8S,8aR)-8-ethyl-1,2,3,5,8,8a-hexahydroazulene-4-carboxylate.

Molecular Properties

Compound Namemethyl (8S,8aR)-8-ethyl-1,2,3,5,8,8a-hexahydroazulene-4-carboxylate
PubChem CID138971569
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Namemethyl (8S,8aR)-8-ethyl-1,2,3,5,8,8a-hexahydroazulene-4-carboxylate
SMILESCC[C@H]1C=CCC(C(=O)OC)=C2CCC[C@@H]21
InChIInChI=1S/C14H20O2/c1-3-10-6-4-9-13(14(15)16-2)12-8-5-7-11(10)12/h4,6,10-11H,3,5,7-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyKJBSGXMJOYLCEL-WDEREUQCSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 139095689
methyl 1-hydroxy-3,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 121016373
methyl 3-methoxycyclohexa-1,4-diene-1-carboxylate
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dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate
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dimethyl 2,3,4,4a,6a,7,8,9,10,11-decahydro-1H-cyclohepta[c]naphthalene-5,6-dicarboxylate
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methyl 5-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride
CID 154878753
1-(1,2,3,5,8,8a-hexahydroazulen-4-yl)ethanone
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methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (8S,8aR)-8-ethyl-1,2,3,5,8,8a-hexahydroazulene-4-carboxylate?
The IUPAC name of methyl (8S,8aR)-8-ethyl-1,2,3,5,8,8a-hexahydroazulene-4-carboxylate (CID 138971569) is methyl (8S,8aR)-8-ethyl-1,2,3,5,8,8a-hexahydroazulene-4-carboxylate.
What is the SMILES notation for methyl (8S,8aR)-8-ethyl-1,2,3,5,8,8a-hexahydroazulene-4-carboxylate?
The canonical SMILES for methyl (8S,8aR)-8-ethyl-1,2,3,5,8,8a-hexahydroazulene-4-carboxylate is CC[C@H]1C=CCC(C(=O)OC)=C2CCC[C@@H]21.
What is the InChIKey of methyl (8S,8aR)-8-ethyl-1,2,3,5,8,8a-hexahydroazulene-4-carboxylate?
The InChIKey is KJBSGXMJOYLCEL-WDEREUQCSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-10-6-4-9-13(14(15)16-2)12-8-5-7-11(10)12/h4,6,10-11H,3,5,7-9H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of methyl (8S,8aR)-8-ethyl-1,2,3,5,8,8a-hexahydroazulene-4-carboxylate?
methyl (8S,8aR)-8-ethyl-1,2,3,5,8,8a-hexahydroazulene-4-carboxylate has a molecular weight of 220.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,8aR)-8-ethyl-1,2,3,5,8,8a-hexahydroazulene-4-carboxylate is sourced from PubChem (CID 138971569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).