methyl 2-(3-oxo-2-pentyl-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl)acetate

C18H30O3 — CID 59932030

IUPACmethyl 2-(3-oxo-2-pentyl-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl)acetate
SMILESCCCCCC1C(=O)C2CCCCCC2C1CC(=O)OC
InChIInChI=1S/C18H30O3/c1-3-4-6-10-15-16(12-17(19)21-2)13-9-7-5-8-11-14(13)18(15)20/h13-16H,3-12H2,1-2H3
InChIKeyASXAYUBZRBKAMW-UHFFFAOYSA-N
MW294.43 g/mol
LogP4.14
Rot. Bonds6

About methyl 2-(3-oxo-2-pentyl-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl)acetate

methyl 2-(3-oxo-2-pentyl-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl)acetate (PubChem CID 59932030) has the molecular formula C18H30O3 and a molecular weight of 294.43 g/mol. Its IUPAC name is methyl 2-(3-oxo-2-pentyl-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-oxo-2-pentyl-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl)acetate
PubChem CID59932030
Molecular FormulaC18H30O3
Molecular Weight294.43 g/mol
Exact Mass294.22
IUPAC Namemethyl 2-(3-oxo-2-pentyl-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl)acetate
SMILESCCCCCC1C(=O)C2CCCCCC2C1CC(=O)OC
InChIInChI=1S/C18H30O3/c1-3-4-6-10-15-16(12-17(19)21-2)13-9-7-5-8-11-14(13)18(15)20/h13-16H,3-12H2,1-2H3
InChIKeyASXAYUBZRBKAMW-UHFFFAOYSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(3-oxo-2-pentyl-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxo-2-pentyl-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl)acetate?
The IUPAC name of methyl 2-(3-oxo-2-pentyl-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl)acetate (CID 59932030) is methyl 2-(3-oxo-2-pentyl-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-oxo-2-pentyl-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl)acetate?
The canonical SMILES for methyl 2-(3-oxo-2-pentyl-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl)acetate is CCCCCC1C(=O)C2CCCCCC2C1CC(=O)OC.
What is the InChIKey of methyl 2-(3-oxo-2-pentyl-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl)acetate?
The InChIKey is ASXAYUBZRBKAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-3-4-6-10-15-16(12-17(19)21-2)13-9-7-5-8-11-14(13)18(15)20/h13-16H,3-12H2,1-2H3.
What are the key properties of methyl 2-(3-oxo-2-pentyl-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl)acetate?
methyl 2-(3-oxo-2-pentyl-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl)acetate has a molecular weight of 294.43 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxo-2-pentyl-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl)acetate is sourced from PubChem (CID 59932030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).