3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one

C16H22O2 — CID 85280557

IUPAC3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one
SMILESCOC1=CC2(C)CCC(C(C)C)=CC2=C(C)C1=O
InChIInChI=1S/C16H22O2/c1-10(2)12-6-7-16(4)9-14(18-5)15(17)11(3)13(16)8-12/h8-10H,6-7H2,1-5H3
InChIKeyFHNDXUYNRPSKDT-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.80
Rot. Bonds2

About 3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one

3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one (PubChem CID 85280557) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one.

Molecular Properties

Compound Name3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one
PubChem CID85280557
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one
SMILESCOC1=CC2(C)CCC(C(C)C)=CC2=C(C)C1=O
InChIInChI=1S/C16H22O2/c1-10(2)12-6-7-16(4)9-14(18-5)15(17)11(3)13(16)8-12/h8-10H,6-7H2,1-5H3
InChIKeyFHNDXUYNRPSKDT-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one?
The IUPAC name of 3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one (CID 85280557) is 3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one.
What is the SMILES notation for 3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one?
The canonical SMILES for 3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one is COC1=CC2(C)CCC(C(C)C)=CC2=C(C)C1=O.
What is the InChIKey of 3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one?
The InChIKey is FHNDXUYNRPSKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-10(2)12-6-7-16(4)9-14(18-5)15(17)11(3)13(16)8-12/h8-10H,6-7H2,1-5H3.
What are the key properties of 3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one?
3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one has a molecular weight of 246.35 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one is sourced from PubChem (CID 85280557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).