7,8-dimethoxy-3,3a,4,5-tetrahydro-2H-acenaphthylen-1-one

C14H16O3 — CID 19820648

IUPAC7,8-dimethoxy-3,3a,4,5-tetrahydro-2H-acenaphthylen-1-one
SMILESCOc1cc2c3c(c1OC)C(=O)CC3CCC2
InChIInChI=1S/C14H16O3/c1-16-11-7-9-5-3-4-8-6-10(15)13(12(8)9)14(11)17-2/h7-8H,3-6H2,1-2H3
InChIKeyHLBRDURYZJYMPD-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.71
Rot. Bonds2

About 7,8-dimethoxy-3,3a,4,5-tetrahydro-2H-acenaphthylen-1-one

7,8-dimethoxy-3,3a,4,5-tetrahydro-2H-acenaphthylen-1-one (PubChem CID 19820648) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 7,8-dimethoxy-3,3a,4,5-tetrahydro-2H-acenaphthylen-1-one.

Molecular Properties

Compound Name7,8-dimethoxy-3,3a,4,5-tetrahydro-2H-acenaphthylen-1-one
PubChem CID19820648
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name7,8-dimethoxy-3,3a,4,5-tetrahydro-2H-acenaphthylen-1-one
SMILESCOc1cc2c3c(c1OC)C(=O)CC3CCC2
InChIInChI=1S/C14H16O3/c1-16-11-7-9-5-3-4-8-6-10(15)13(12(8)9)14(11)17-2/h7-8H,3-6H2,1-2H3
InChIKeyHLBRDURYZJYMPD-UHFFFAOYSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(2,4,5-trimethoxyphenyl)cyclohexan-1-one
CID 83554775
(11R)-4,5-dimethoxytetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),2,4,6,15(19),16-hexaene-6,18-diol
CID 134236290
(3aR)-9-methoxy-8-propan-2-yl-2,3,3a,4-tetrahydro-1H-acephenanthrylen-5-one
CID 125493859
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CID 623410
(10R)-3,4,5,14,15,16-hexamethoxy-10-methyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-one
CID 102106602
1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-7-one
CID 101438362
8,9,10-trimethoxy-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one
CID 101480602
1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-7-one
CID 141066118
3-(2,6-dimethoxyphenyl)cyclopentan-1-one
CID 112705599

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3,3a,4,5-tetrahydro-2H-acenaphthylen-1-one?
The IUPAC name of 7,8-dimethoxy-3,3a,4,5-tetrahydro-2H-acenaphthylen-1-one (CID 19820648) is 7,8-dimethoxy-3,3a,4,5-tetrahydro-2H-acenaphthylen-1-one.
What is the SMILES notation for 7,8-dimethoxy-3,3a,4,5-tetrahydro-2H-acenaphthylen-1-one?
The canonical SMILES for 7,8-dimethoxy-3,3a,4,5-tetrahydro-2H-acenaphthylen-1-one is COc1cc2c3c(c1OC)C(=O)CC3CCC2.
What is the InChIKey of 7,8-dimethoxy-3,3a,4,5-tetrahydro-2H-acenaphthylen-1-one?
The InChIKey is HLBRDURYZJYMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-16-11-7-9-5-3-4-8-6-10(15)13(12(8)9)14(11)17-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 7,8-dimethoxy-3,3a,4,5-tetrahydro-2H-acenaphthylen-1-one?
7,8-dimethoxy-3,3a,4,5-tetrahydro-2H-acenaphthylen-1-one has a molecular weight of 232.28 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3,3a,4,5-tetrahydro-2H-acenaphthylen-1-one is sourced from PubChem (CID 19820648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).