methyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate

C12H18O2 — CID 10035532

IUPACmethyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate
SMILESCOC(=O)C12CCCCC=C1CCC2
InChIInChI=1S/C12H18O2/c1-14-11(13)12-8-4-2-3-6-10(12)7-5-9-12/h6H,2-5,7-9H2,1H3
InChIKeyUBNFIWXTRHHGMJ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.83
Rot. Bonds1

About methyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate

methyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate (PubChem CID 10035532) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate
PubChem CID10035532
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate
SMILESCOC(=O)C12CCCCC=C1CCC2
InChIInChI=1S/C12H18O2/c1-14-11(13)12-8-4-2-3-6-10(12)7-5-9-12/h6H,2-5,7-9H2,1H3
InChIKeyUBNFIWXTRHHGMJ-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate with MolForge

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Related Compounds

Methyl 1-methyl-3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxylate
CID 103426
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, methyl ester
CID 89480
Methyl 1-fluoro-2-methylcyclooct-2-ene-1-carboxylate
CID 123206385
(3,6,6-Trimethylcyclohex-2-enyl)acetic acid, methyl ester
CID 557298
methyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate
CID 11020552
Ethyl 2-(cyclohexen-1-yl)-2-methylpropanoate
CID 13087912
Methyl 4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carboxylate
CID 13227155
Methyl 3-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carboxylate
CID 13227156
Ethyl 9-methylspiro[4.5]deca-6,8-diene-10-carboxylate
CID 68723801
Methyl 7-methylspiro[4.5]dec-7-ene-6-carboxylate
CID 68724110
Ethyl 9-methylidenespiro[4.5]dec-7-ene-10-carboxylate
CID 68724965
Methyl 9-methylidenespiro[4.5]dec-7-ene-10-carboxylate
CID 68727169

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate?
The IUPAC name of methyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate (CID 10035532) is methyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate.
What is the SMILES notation for methyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate?
The canonical SMILES for methyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate is COC(=O)C12CCCCC=C1CCC2.
What is the InChIKey of methyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate?
The InChIKey is UBNFIWXTRHHGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-14-11(13)12-8-4-2-3-6-10(12)7-5-9-12/h6H,2-5,7-9H2,1H3.
What are the key properties of methyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate?
methyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate is sourced from PubChem (CID 10035532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).