methyl 2-(8-methylidene-3-oxo-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enoate

C15H20O3 — CID 78149063

IUPACmethyl 2-(8-methylidene-3-oxo-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enoate
SMILESC=C(C(=O)OC)C1CCC(=C)C2CCC(=O)C2C1
InChIInChI=1S/C15H20O3/c1-9-4-5-11(10(2)15(17)18-3)8-13-12(9)6-7-14(13)16/h11-13H,1-2,4-8H2,3H3
InChIKeyMEMZZNUXDYCODP-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.67
Rot. Bonds2

About methyl 2-(8-methylidene-3-oxo-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enoate

methyl 2-(8-methylidene-3-oxo-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enoate (PubChem CID 78149063) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 2-(8-methylidene-3-oxo-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(8-methylidene-3-oxo-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enoate
PubChem CID78149063
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 2-(8-methylidene-3-oxo-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enoate
SMILESC=C(C(=O)OC)C1CCC(=C)C2CCC(=O)C2C1
InChIInChI=1S/C15H20O3/c1-9-4-5-11(10(2)15(17)18-3)8-13-12(9)6-7-14(13)16/h11-13H,1-2,4-8H2,3H3
InChIKeyMEMZZNUXDYCODP-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-(8-methylidene-3-oxo-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enoate with MolForge

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Related Compounds

(-)-Dehydrocostus lactone
CID 73174
(3aS,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 44559586
3,6,9-Trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-2-one
CID 4426320
3,6,9-trimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione
CID 73834415
Dehydrozaluzanin C
CID 10538257
Damcinic Acid
CID 11747064
Methyl pechueloate
CID 24766092
(3aS,6aR,9R,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
CID 155528964
(1R,5S,10S,13S)-13-methyl-4,9-dimethylidene-2-oxatricyclo[8.3.0.01,5]tridecan-3-one
CID 171344322
1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione
CID 14466177
(3aS,5aR,8aR,9aR)-1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione
CID 14466178
(3aS,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
CID 15559183

Frequently Asked Questions

What is the IUPAC name of methyl 2-(8-methylidene-3-oxo-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enoate?
The IUPAC name of methyl 2-(8-methylidene-3-oxo-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enoate (CID 78149063) is methyl 2-(8-methylidene-3-oxo-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-(8-methylidene-3-oxo-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enoate?
The canonical SMILES for methyl 2-(8-methylidene-3-oxo-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enoate is C=C(C(=O)OC)C1CCC(=C)C2CCC(=O)C2C1.
What is the InChIKey of methyl 2-(8-methylidene-3-oxo-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enoate?
The InChIKey is MEMZZNUXDYCODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-4-5-11(10(2)15(17)18-3)8-13-12(9)6-7-14(13)16/h11-13H,1-2,4-8H2,3H3.
What are the key properties of methyl 2-(8-methylidene-3-oxo-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enoate?
methyl 2-(8-methylidene-3-oxo-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enoate has a molecular weight of 248.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(8-methylidene-3-oxo-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enoate is sourced from PubChem (CID 78149063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).