1,3,4-trihydroxy-4-naphthalen-1-ylbutan-2-one

C14H14O4 — CID 102281218

IUPAC1,3,4-trihydroxy-4-naphthalen-1-ylbutan-2-one
SMILESO=C(CO)C(O)C(O)c1cccc2ccccc12
InChIInChI=1S/C14H14O4/c15-8-12(16)14(18)13(17)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,13-15,17-18H,8H2
InChIKeyJONWOOMZFFDAAM-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.80
Rot. Bonds4

About 1,3,4-trihydroxy-4-naphthalen-1-ylbutan-2-one

1,3,4-trihydroxy-4-naphthalen-1-ylbutan-2-one (PubChem CID 102281218) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 1,3,4-trihydroxy-4-naphthalen-1-ylbutan-2-one.

Molecular Properties

Compound Name1,3,4-trihydroxy-4-naphthalen-1-ylbutan-2-one
PubChem CID102281218
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name1,3,4-trihydroxy-4-naphthalen-1-ylbutan-2-one
SMILESO=C(CO)C(O)C(O)c1cccc2ccccc12
InChIInChI=1S/C14H14O4/c15-8-12(16)14(18)13(17)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,13-15,17-18H,8H2
InChIKeyJONWOOMZFFDAAM-UHFFFAOYSA-N
XLogP0.80
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
(3S,4R)-4-(2-bromophenyl)-1,3,4-trihydroxybutan-2-one
CID 11543647
(1R,2R)-1-hydroxy-2-methyl-1-naphthalen-1-ylpentan-3-one
CID 14387515
2,2-dichloro-1-naphthalen-1-ylethanol
CID 164892097
3,4-dihydroxy-4-naphthalen-1-ylbutanamide
CID 171899361
(2R,3R)-3-azaniumyl-2-hydroxy-3-naphthalen-1-ylpropanoate
CID 40787446
(1S)-1-naphthalen-1-ylpropane-1,3-diol
CID 154706330
2,3-dihydroxybutanedioic acid;(1R)-1-naphthalen-1-ylethanamine
CID 158376535
(1R,2S)-1-naphthalen-1-yl-2-phenylpropan-1-ol
CID 11161331
4-chloro-1-naphthalen-1-ylbutane-1,2-diol
CID 171893987
2-methyl-1-naphthalen-1-ylbut-3-en-1-ol
CID 85312349
(2S,3S)-3-hydroxy-2,3-dinaphthalen-1-ylpropanenitrile
CID 102509549

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trihydroxy-4-naphthalen-1-ylbutan-2-one?
The IUPAC name of 1,3,4-trihydroxy-4-naphthalen-1-ylbutan-2-one (CID 102281218) is 1,3,4-trihydroxy-4-naphthalen-1-ylbutan-2-one.
What is the SMILES notation for 1,3,4-trihydroxy-4-naphthalen-1-ylbutan-2-one?
The canonical SMILES for 1,3,4-trihydroxy-4-naphthalen-1-ylbutan-2-one is O=C(CO)C(O)C(O)c1cccc2ccccc12.
What is the InChIKey of 1,3,4-trihydroxy-4-naphthalen-1-ylbutan-2-one?
The InChIKey is JONWOOMZFFDAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c15-8-12(16)14(18)13(17)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,13-15,17-18H,8H2.
What are the key properties of 1,3,4-trihydroxy-4-naphthalen-1-ylbutan-2-one?
1,3,4-trihydroxy-4-naphthalen-1-ylbutan-2-one has a molecular weight of 246.26 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trihydroxy-4-naphthalen-1-ylbutan-2-one is sourced from PubChem (CID 102281218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).