2,2-dimethoxy-3,4,4a,5-tetrahydronaphthalen-1-one

C12H16O3 — CID 140994731

IUPAC2,2-dimethoxy-3,4,4a,5-tetrahydronaphthalen-1-one
SMILESCOC1(OC)CCC2CC=CC=C2C1=O
InChIInChI=1S/C12H16O3/c1-14-12(15-2)8-7-9-5-3-4-6-10(9)11(12)13/h3-4,6,9H,5,7-8H2,1-2H3
InChIKeyXIHKVYQJTWEDGR-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.84
Rot. Bonds2

About 2,2-dimethoxy-3,4,4a,5-tetrahydronaphthalen-1-one

2,2-dimethoxy-3,4,4a,5-tetrahydronaphthalen-1-one (PubChem CID 140994731) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2,2-dimethoxy-3,4,4a,5-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name2,2-dimethoxy-3,4,4a,5-tetrahydronaphthalen-1-one
PubChem CID140994731
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2,2-dimethoxy-3,4,4a,5-tetrahydronaphthalen-1-one
SMILESCOC1(OC)CCC2CC=CC=C2C1=O
InChIInChI=1S/C12H16O3/c1-14-12(15-2)8-7-9-5-3-4-6-10(9)11(12)13/h3-4,6,9H,5,7-8H2,1-2H3
InChIKeyXIHKVYQJTWEDGR-UHFFFAOYSA-N
XLogP1.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 70003219
(4aR,8aR)-1,1-dimethoxy-4a,7-dimethyl-8,8a-dihydro-5H-naphthalen-2-one
CID 10911552
(4aR,8aR)-1,1-dimethoxy-4a,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one
CID 11149064
3-Methoxy-4,4a,5,6-tetrahydro-2(3H)-naphthalenone
CID 19835396
2-Cyclohexyl-7-methoxycyclohepta-2,4,6-trien-1-one
CID 146178968
1-Cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-2,2-dimethoxyethanone
CID 146535755
7-Ethyl-1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one
CID 10585904
1,1-Dimethoxy-7-methyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 11521420
1,1-Dimethoxy-6-methyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 11694259
3,3-Dimethoxy-4,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 14386769
(8aS)-2-methoxy-6,7,8,8a-tetrahydro-5H-naphthalen-1-one
CID 101386650
(4aS,8aS)-1,1-dimethoxy-4a,7-dimethyl-8,8a-dihydro-5H-naphthalen-2-one
CID 101862554

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-3,4,4a,5-tetrahydronaphthalen-1-one?
The IUPAC name of 2,2-dimethoxy-3,4,4a,5-tetrahydronaphthalen-1-one (CID 140994731) is 2,2-dimethoxy-3,4,4a,5-tetrahydronaphthalen-1-one.
What is the SMILES notation for 2,2-dimethoxy-3,4,4a,5-tetrahydronaphthalen-1-one?
The canonical SMILES for 2,2-dimethoxy-3,4,4a,5-tetrahydronaphthalen-1-one is COC1(OC)CCC2CC=CC=C2C1=O.
What is the InChIKey of 2,2-dimethoxy-3,4,4a,5-tetrahydronaphthalen-1-one?
The InChIKey is XIHKVYQJTWEDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-14-12(15-2)8-7-9-5-3-4-6-10(9)11(12)13/h3-4,6,9H,5,7-8H2,1-2H3.
What are the key properties of 2,2-dimethoxy-3,4,4a,5-tetrahydronaphthalen-1-one?
2,2-dimethoxy-3,4,4a,5-tetrahydronaphthalen-1-one has a molecular weight of 208.26 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-3,4,4a,5-tetrahydronaphthalen-1-one is sourced from PubChem (CID 140994731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).