2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione

C30H46O5 — CID 10838655

IUPAC2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCCCCCCCCCCCOC(CCC(C)C)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C30H46O5/c1-6-7-8-9-10-11-12-13-14-15-20-35-25(17-16-22(2)3)23-21-24(31)28-26(33-4)18-19-27(34-5)29(28)30(23)32/h18-19,21-22,25H,6-17,20H2,1-5H3
InChIKeyAHMZIIOQLQTBOY-UHFFFAOYSA-N
MW486.69 g/mol
LogP7.75
Rot. Bonds18

About 2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione

2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione (PubChem CID 10838655) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is 2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione
PubChem CID10838655
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCCCCCCCCCCCOC(CCC(C)C)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C30H46O5/c1-6-7-8-9-10-11-12-13-14-15-20-35-25(17-16-22(2)3)23-21-24(31)28-26(33-4)18-19-27(34-5)29(28)30(23)32/h18-19,21-22,25H,6-17,20H2,1-5H3
InChIKeyAHMZIIOQLQTBOY-UHFFFAOYSA-N
XLogP7.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 57.75
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-(1-heptoxy-4-methylpentyl)-1,4,5,8-tetramethoxynaphthalene
CID 21468102
2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione
CID 10496652
2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione
CID 69187139
2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
CID 142691059
1,4,5,8-tetradodecoxyanthracene-9,10-dione
CID 10056702
1-(4-methyl-1-nonoxypentoxy)nonane
CID 168756191
2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
CID 57410783
1-(2-iodo-1-octoxyethyl)-2-methoxybenzene
CID 114773562
2-heptyl-5-methoxynaphthalene-1,4-dione
CID 86065569
5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione
CID 10636032
6-methyl-1,1-dioctoxyheptane
CID 171428766
1-(2-iodo-1-pentoxyethyl)-2-methoxybenzene
CID 114773706

Frequently Asked Questions

What is the IUPAC name of 2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione (CID 10838655) is 2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione is CCCCCCCCCCCCOC(CCC(C)C)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O.
What is the InChIKey of 2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione?
The InChIKey is AHMZIIOQLQTBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O5/c1-6-7-8-9-10-11-12-13-14-15-20-35-25(17-16-22(2)3)23-21-24(31)28-26(33-4)18-19-27(34-5)29(28)30(23)32/h18-19,21-22,25H,6-17,20H2,1-5H3.
What are the key properties of 2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione?
2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione has a molecular weight of 486.69 g/mol, XLogP of 7.75, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 10838655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).