1-(1-methyl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl)ethanone

C17H20O — CID 14042507

IUPAC1-(1-methyl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl)ethanone
SMILESCC(=O)C1(C)CCCC2=C1CCc1ccccc12
InChIInChI=1S/C17H20O/c1-12(18)17(2)11-5-8-15-14-7-4-3-6-13(14)9-10-16(15)17/h3-4,6-7H,5,8-11H2,1-2H3
InChIKeyHRTDRRUAKCGSBK-UHFFFAOYSA-N
MW240.35 g/mol
LogP4.17
Rot. Bonds1

About 1-(1-methyl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl)ethanone

1-(1-methyl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl)ethanone (PubChem CID 14042507) has the molecular formula C17H20O and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-(1-methyl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-methyl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl)ethanone
PubChem CID14042507
Molecular FormulaC17H20O
Molecular Weight240.35 g/mol
Exact Mass240.15
IUPAC Name1-(1-methyl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl)ethanone
SMILESCC(=O)C1(C)CCCC2=C1CCc1ccccc12
InChIInChI=1S/C17H20O/c1-12(18)17(2)11-5-8-15-14-7-4-3-6-13(14)9-10-16(15)17/h3-4,6-7H,5,8-11H2,1-2H3
InChIKeyHRTDRRUAKCGSBK-UHFFFAOYSA-N
XLogP4.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl)ethanone?
The IUPAC name of 1-(1-methyl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl)ethanone (CID 14042507) is 1-(1-methyl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl)ethanone.
What is the SMILES notation for 1-(1-methyl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl)ethanone?
The canonical SMILES for 1-(1-methyl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl)ethanone is CC(=O)C1(C)CCCC2=C1CCc1ccccc12.
What is the InChIKey of 1-(1-methyl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl)ethanone?
The InChIKey is HRTDRRUAKCGSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O/c1-12(18)17(2)11-5-8-15-14-7-4-3-6-13(14)9-10-16(15)17/h3-4,6-7H,5,8-11H2,1-2H3.
What are the key properties of 1-(1-methyl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl)ethanone?
1-(1-methyl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl)ethanone has a molecular weight of 240.35 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3,4,9,10-tetrahydro-2H-phenanthren-1-yl)ethanone is sourced from PubChem (CID 14042507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).