2-(2-methoxyethyl)-3-methyl-6-naphthalen-2-yl-6-oxohex-2-enal

C20H22O3 — CID 139608738

IUPAC2-(2-methoxyethyl)-3-methyl-6-naphthalen-2-yl-6-oxohex-2-enal
SMILESCOCCC(C=O)=C(C)CCC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H22O3/c1-15(19(14-21)11-12-23-2)7-10-20(22)18-9-8-16-5-3-4-6-17(16)13-18/h3-6,8-9,13-14H,7,10-12H2,1-2H3
InChIKeyDWQCXNNLKZVOTC-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.35
Rot. Bonds8

About 2-(2-methoxyethyl)-3-methyl-6-naphthalen-2-yl-6-oxohex-2-enal

2-(2-methoxyethyl)-3-methyl-6-naphthalen-2-yl-6-oxohex-2-enal (PubChem CID 139608738) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-3-methyl-6-naphthalen-2-yl-6-oxohex-2-enal.

Molecular Properties

Compound Name2-(2-methoxyethyl)-3-methyl-6-naphthalen-2-yl-6-oxohex-2-enal
PubChem CID139608738
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name2-(2-methoxyethyl)-3-methyl-6-naphthalen-2-yl-6-oxohex-2-enal
SMILESCOCCC(C=O)=C(C)CCC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H22O3/c1-15(19(14-21)11-12-23-2)7-10-20(22)18-9-8-16-5-3-4-6-17(16)13-18/h3-6,8-9,13-14H,7,10-12H2,1-2H3
InChIKeyDWQCXNNLKZVOTC-UHFFFAOYSA-N
XLogP4.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
1-(6-acetylnaphthalen-2-yl)-3-methoxypropan-1-one;1-(4-acetylphenyl)-3-methoxypropan-1-one
CID 159782068
N-ethyl-4-naphthalen-2-yl-4-oxobutanamide
CID 9076388
3-(2,4-dimethylcyclopenta-1,3-dien-1-yl)-1-naphthalen-2-ylpropan-1-one
CID 174473380
3-amino-1-(6-methoxynaphthalen-2-yl)propan-1-one
CID 116915440
3-methoxy-1-phenylpropan-1-one
CID 10942788
N-(3-methoxypropyl)-2-[4-(4-naphthalen-2-yl-4-oxobutanoyl)piperazin-1-yl]acetamide
CID 8945176
3-methoxy-1-(4-phenoxyphenyl)propan-1-one
CID 82051058
7-hydroxy-1-naphthalen-2-ylheptan-1-one
CID 142086733
triethyl-(2-naphthalen-2-yl-2-oxoethyl)azanium
CID 130452133
8-hydroxy-1-naphthalen-2-yloctan-1-one
CID 23072385
3-(2-methylphenyl)-1-naphthalen-2-ylpropan-1-one
CID 105094898

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-3-methyl-6-naphthalen-2-yl-6-oxohex-2-enal?
The IUPAC name of 2-(2-methoxyethyl)-3-methyl-6-naphthalen-2-yl-6-oxohex-2-enal (CID 139608738) is 2-(2-methoxyethyl)-3-methyl-6-naphthalen-2-yl-6-oxohex-2-enal.
What is the SMILES notation for 2-(2-methoxyethyl)-3-methyl-6-naphthalen-2-yl-6-oxohex-2-enal?
The canonical SMILES for 2-(2-methoxyethyl)-3-methyl-6-naphthalen-2-yl-6-oxohex-2-enal is COCCC(C=O)=C(C)CCC(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-(2-methoxyethyl)-3-methyl-6-naphthalen-2-yl-6-oxohex-2-enal?
The InChIKey is DWQCXNNLKZVOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-15(19(14-21)11-12-23-2)7-10-20(22)18-9-8-16-5-3-4-6-17(16)13-18/h3-6,8-9,13-14H,7,10-12H2,1-2H3.
What are the key properties of 2-(2-methoxyethyl)-3-methyl-6-naphthalen-2-yl-6-oxohex-2-enal?
2-(2-methoxyethyl)-3-methyl-6-naphthalen-2-yl-6-oxohex-2-enal has a molecular weight of 310.39 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-3-methyl-6-naphthalen-2-yl-6-oxohex-2-enal is sourced from PubChem (CID 139608738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).