1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate

C25H34O6 — CID 11004512

IUPAC1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate
SMILESCCCCCCC(OC(=O)CCCCC)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O
InChIInChI=1S/C25H34O6/c1-5-7-9-11-12-20(31-22(28)13-10-8-6-2)17-16-21(29-3)23-18(26)14-15-19(27)24(23)25(17)30-4/h14-16,20H,5-13H2,1-4H3
InChIKeyZZJAZDNNRFTJOV-UHFFFAOYSA-N
MW430.54 g/mol
LogP5.77
Rot. Bonds13

About 1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate

1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate (PubChem CID 11004512) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is 1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate.

Molecular Properties

Compound Name1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate
PubChem CID11004512
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate
SMILESCCCCCCC(OC(=O)CCCCC)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O
InChIInChI=1S/C25H34O6/c1-5-7-9-11-12-20(31-22(28)13-10-8-6-2)17-16-21(29-3)23-18(26)14-15-19(27)24(23)25(17)30-4/h14-16,20H,5-13H2,1-4H3
InChIKeyZZJAZDNNRFTJOV-UHFFFAOYSA-N
XLogP5.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

6-decanoyl-5,8-dimethoxynaphthalene-1,4-dione
CID 10809297
6-(C-hexyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 86206538
6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 14083913
6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 152550705
[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate
CID 142629355
[[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate
CID 142629327
6-[(E)-heptoxyiminomethyl]-5,8-dimethoxynaphthalene-1,4-dione
CID 12043295
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate?
The IUPAC name of 1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate (CID 11004512) is 1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate.
What is the SMILES notation for 1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate?
The canonical SMILES for 1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate is CCCCCCC(OC(=O)CCCCC)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O.
What is the InChIKey of 1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate?
The InChIKey is ZZJAZDNNRFTJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O6/c1-5-7-9-11-12-20(31-22(28)13-10-8-6-2)17-16-21(29-3)23-18(26)14-15-19(27)24(23)25(17)30-4/h14-16,20H,5-13H2,1-4H3.
What are the key properties of 1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate?
1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate has a molecular weight of 430.54 g/mol, XLogP of 5.77, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate is sourced from PubChem (CID 11004512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).