5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione

C15H16O5 — CID 10564379

IUPAC5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione
SMILESCCCCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C15H16O5/c1-2-3-4-9(16)8-7-12(19)13-10(17)5-6-11(18)14(13)15(8)20/h5-7,9,16-18H,2-4H2,1H3
InChIKeySMDXZLMYNSQJJS-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.95
Rot. Bonds4

About 5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione

5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione (PubChem CID 10564379) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione
PubChem CID10564379
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione
SMILESCCCCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C15H16O5/c1-2-3-4-9(16)8-7-12(19)13-10(17)5-6-11(18)14(13)15(8)20/h5-7,9,16-18H,2-4H2,1H3
InChIKeySMDXZLMYNSQJJS-UHFFFAOYSA-N
XLogP1.95
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-3-butan-2-ylidene-1-hydroxyheptyl]-5,8-dihydroxynaphthalene-1,4-dione
CID 69229304
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol
CID 146295223
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate
CID 146295224
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid
CID 174651969
5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid
CID 174804181
5,8-dihydroxy-2-[3,5,5,5-tetradeuterio-1-hydroxy-4-(trideuteriomethyl)pent-3-enyl]naphthalene-1,4-dione
CID 134067916
1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)hexyl hex-2-enoate
CID 67709120
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] pentanoate
CID 21468086
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] decanoate
CID 10094894
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] dodecanoate
CID 10457437
5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione
CID 5317321
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;phenyl formate
CID 174671596

Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione?
The IUPAC name of 5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione (CID 10564379) is 5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione.
What is the SMILES notation for 5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione?
The canonical SMILES for 5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione is CCCCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O.
What is the InChIKey of 5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione?
The InChIKey is SMDXZLMYNSQJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-2-3-4-9(16)8-7-12(19)13-10(17)5-6-11(18)14(13)15(8)20/h5-7,9,16-18H,2-4H2,1H3.
What are the key properties of 5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione?
5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione has a molecular weight of 276.29 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione is sourced from PubChem (CID 10564379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).