2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione

C18H22O5 — CID 159661269

IUPAC2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione
SMILESCOCCOCCOCCCC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22O5/c1-21-9-10-23-12-11-22-8-4-5-14-13-17(19)15-6-2-3-7-16(15)18(14)20/h2-3,6-7,13H,4-5,8-12H2,1H3
InChIKeyUPUPWCNSKRDJIE-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.45
Rot. Bonds10

About 2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione

2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione (PubChem CID 159661269) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione
PubChem CID159661269
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione
SMILESCOCCOCCOCCCC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22O5/c1-21-9-10-23-12-11-22-8-4-5-14-13-17(19)15-6-2-3-7-16(15)18(14)20/h2-3,6-7,13H,4-5,8-12H2,1H3
InChIKeyUPUPWCNSKRDJIE-UHFFFAOYSA-N
XLogP2.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hexylnaphthalene-1,4-dione
CID 14200725
2,3-bis[2-(2-methoxyethoxy)ethoxy]naphthalene-1,4-dione
CID 132569255
2-(15-hydroxypentadecyl)naphthalene-1,4-dione
CID 14907543
5-(1,4-dioxonaphthalen-2-yl)pentane-1-sulfonyl chloride
CID 134558903
9-[3-(2-methoxyethoxy)propoxymethyl]-9H-fluorene
CID 150685477
2-dec-3-ynylnaphthalene-1,4-dione
CID 165064818
(1,4-dioxonaphthalen-2-yl)methyl propanoate
CID 139943491
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anthracene-9,10-dione
CID 14472276
2-[(3-methoxyphenyl)methoxymethyl]naphthalene-1,4-dione
CID 139943537
N-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide
CID 102308505
2-[(2,3,4-trimethoxyphenyl)methyl]naphthalene-1,4-dione
CID 118258353
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]benzene
CID 102202030

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione?
The IUPAC name of 2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione (CID 159661269) is 2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione is COCCOCCOCCCC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione?
The InChIKey is UPUPWCNSKRDJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-21-9-10-23-12-11-22-8-4-5-14-13-17(19)15-6-2-3-7-16(15)18(14)20/h2-3,6-7,13H,4-5,8-12H2,1H3.
What are the key properties of 2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione?
2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione has a molecular weight of 318.37 g/mol, XLogP of 2.45, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione is sourced from PubChem (CID 159661269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).