4a-methyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

C14H20O2 — CID 18400236

IUPAC4a-methyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC12CCC(=O)C=C1CC(C1(C)CO1)CC2
InChIInChI=1S/C14H20O2/c1-13-5-3-10(14(2)9-16-14)7-11(13)8-12(15)4-6-13/h8,10H,3-7,9H2,1-2H3
InChIKeyNXQUEXRIBBLWLO-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.87
Rot. Bonds1

About 4a-methyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

4a-methyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 18400236) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 4a-methyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name4a-methyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID18400236
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name4a-methyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC12CCC(=O)C=C1CC(C1(C)CO1)CC2
InChIInChI=1S/C14H20O2/c1-13-5-3-10(14(2)9-16-14)7-11(13)8-12(15)4-6-13/h8,10H,3-7,9H2,1-2H3
InChIKeyNXQUEXRIBBLWLO-UHFFFAOYSA-N
XLogP2.87
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4a-methyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 4a-methyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 18400236) is 4a-methyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 4a-methyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 4a-methyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC12CCC(=O)C=C1CC(C1(C)CO1)CC2.
What is the InChIKey of 4a-methyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is NXQUEXRIBBLWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-13-5-3-10(14(2)9-16-14)7-11(13)8-12(15)4-6-13/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 4a-methyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
4a-methyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 220.31 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-methyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 18400236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).