6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione

C17H18O6 — CID 14083913

IUPAC6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione
SMILESCOc1cc(C(O)CCC(C)=O)c(OC)c2c1C(=O)C=CC2=O
InChIInChI=1S/C17H18O6/c1-9(18)4-5-11(19)10-8-14(22-2)15-12(20)6-7-13(21)16(15)17(10)23-3/h6-8,11,19H,4-5H2,1-3H3
InChIKeyMOTXGUSQEWCOGI-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.04
Rot. Bonds6

About 6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione

6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione (PubChem CID 14083913) has the molecular formula C17H18O6 and a molecular weight of 318.32 g/mol. Its IUPAC name is 6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione
PubChem CID14083913
Molecular FormulaC17H18O6
Molecular Weight318.32 g/mol
Exact Mass318.11
IUPAC Name6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione
SMILESCOc1cc(C(O)CCC(C)=O)c(OC)c2c1C(=O)C=CC2=O
InChIInChI=1S/C17H18O6/c1-9(18)4-5-11(19)10-8-14(22-2)15-12(20)6-7-13(21)16(15)17(10)23-3/h6-8,11,19H,4-5H2,1-3H3
InChIKeyMOTXGUSQEWCOGI-UHFFFAOYSA-N
XLogP2.04
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione with MolForge

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Related Compounds

1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate
CID 11004512
[(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-phenylmethyl] acetate
CID 102023640
6-decanoyl-5,8-dimethoxynaphthalene-1,4-dione
CID 10809297
6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 86205895
6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 152550705
6-(1-ethylsulfonyl-4-hydroxy-3,3-dimethylbutyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 175322275
[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-fluorobenzoate
CID 141325730
6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 85240408
[[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate
CID 142629327
[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate
CID 142629355
6-[(E)-C-heptyl-N-hydroxycarbonimidoyl]-5,8-dimethoxynaphthalene-1,4-dione
CID 10594625
5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione
CID 177424672

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione (CID 14083913) is 6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione is COc1cc(C(O)CCC(C)=O)c(OC)c2c1C(=O)C=CC2=O.
What is the InChIKey of 6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione?
The InChIKey is MOTXGUSQEWCOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6/c1-9(18)4-5-11(19)10-8-14(22-2)15-12(20)6-7-13(21)16(15)17(10)23-3/h6-8,11,19H,4-5H2,1-3H3.
What are the key properties of 6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione?
6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione has a molecular weight of 318.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 14083913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).