methyl 2-(1,4a-dimethyl-2-oxo-4,9-dihydro-3H-phenanthren-1-yl)acetate

C19H22O3 — CID 134100435

IUPACmethyl 2-(1,4a-dimethyl-2-oxo-4,9-dihydro-3H-phenanthren-1-yl)acetate
SMILESCOC(=O)CC1(C)C(=O)CCC2(C)C1=CCc1ccccc12
InChIInChI=1S/C19H22O3/c1-18-11-10-16(20)19(2,12-17(21)22-3)15(18)9-8-13-6-4-5-7-14(13)18/h4-7,9H,8,10-12H2,1-3H3
InChIKeyHYRDIOFTNDTGLE-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.36
Rot. Bonds2

About methyl 2-(1,4a-dimethyl-2-oxo-4,9-dihydro-3H-phenanthren-1-yl)acetate

methyl 2-(1,4a-dimethyl-2-oxo-4,9-dihydro-3H-phenanthren-1-yl)acetate (PubChem CID 134100435) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 2-(1,4a-dimethyl-2-oxo-4,9-dihydro-3H-phenanthren-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,4a-dimethyl-2-oxo-4,9-dihydro-3H-phenanthren-1-yl)acetate
PubChem CID134100435
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Namemethyl 2-(1,4a-dimethyl-2-oxo-4,9-dihydro-3H-phenanthren-1-yl)acetate
SMILESCOC(=O)CC1(C)C(=O)CCC2(C)C1=CCc1ccccc12
InChIInChI=1S/C19H22O3/c1-18-11-10-16(20)19(2,12-17(21)22-3)15(18)9-8-13-6-4-5-7-14(13)18/h4-7,9H,8,10-12H2,1-3H3
InChIKeyHYRDIOFTNDTGLE-UHFFFAOYSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4a-dimethyl-2-oxo-4,9-dihydro-3H-phenanthren-1-yl)acetate?
The IUPAC name of methyl 2-(1,4a-dimethyl-2-oxo-4,9-dihydro-3H-phenanthren-1-yl)acetate (CID 134100435) is methyl 2-(1,4a-dimethyl-2-oxo-4,9-dihydro-3H-phenanthren-1-yl)acetate.
What is the SMILES notation for methyl 2-(1,4a-dimethyl-2-oxo-4,9-dihydro-3H-phenanthren-1-yl)acetate?
The canonical SMILES for methyl 2-(1,4a-dimethyl-2-oxo-4,9-dihydro-3H-phenanthren-1-yl)acetate is COC(=O)CC1(C)C(=O)CCC2(C)C1=CCc1ccccc12.
What is the InChIKey of methyl 2-(1,4a-dimethyl-2-oxo-4,9-dihydro-3H-phenanthren-1-yl)acetate?
The InChIKey is HYRDIOFTNDTGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-18-11-10-16(20)19(2,12-17(21)22-3)15(18)9-8-13-6-4-5-7-14(13)18/h4-7,9H,8,10-12H2,1-3H3.
What are the key properties of methyl 2-(1,4a-dimethyl-2-oxo-4,9-dihydro-3H-phenanthren-1-yl)acetate?
methyl 2-(1,4a-dimethyl-2-oxo-4,9-dihydro-3H-phenanthren-1-yl)acetate has a molecular weight of 298.38 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,4a-dimethyl-2-oxo-4,9-dihydro-3H-phenanthren-1-yl)acetate is sourced from PubChem (CID 134100435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).