6-(2,4-dihydroxybutyl)-3-hydroxycyclohexa-2,4-dien-1-one

C10H14O4 — CID 140996681

IUPAC6-(2,4-dihydroxybutyl)-3-hydroxycyclohexa-2,4-dien-1-one
SMILESO=C1C=C(O)C=CC1CC(O)CCO
InChIInChI=1S/C10H14O4/c11-4-3-9(13)5-7-1-2-8(12)6-10(7)14/h1-2,6-7,9,11-13H,3-5H2
InChIKeyATJSXRAFRDTAMY-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.32
Rot. Bonds4

About 6-(2,4-dihydroxybutyl)-3-hydroxycyclohexa-2,4-dien-1-one

6-(2,4-dihydroxybutyl)-3-hydroxycyclohexa-2,4-dien-1-one (PubChem CID 140996681) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 6-(2,4-dihydroxybutyl)-3-hydroxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-(2,4-dihydroxybutyl)-3-hydroxycyclohexa-2,4-dien-1-one
PubChem CID140996681
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name6-(2,4-dihydroxybutyl)-3-hydroxycyclohexa-2,4-dien-1-one
SMILESO=C1C=C(O)C=CC1CC(O)CCO
InChIInChI=1S/C10H14O4/c11-4-3-9(13)5-7-1-2-8(12)6-10(7)14/h1-2,6-7,9,11-13H,3-5H2
InChIKeyATJSXRAFRDTAMY-UHFFFAOYSA-N
XLogP0.32
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-Hydroxy-4-(2-hydroxyethyl)cyclohex-2-en-1-one
CID 163192686
(6R)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-one
CID 102066530
6-(2-Ethenyl-5-hydroxyhexyl)-3-hydroxycyclohexa-2,4-dien-1-one
CID 130376521
1-(2,4-Dihydroxy-6-methylcyclohexa-1,3-dien-1-yl)-3-hydroxypropan-2-one
CID 164123567
(3S)-4-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-3-hydroxybutan-2-one
CID 166922100
3-(Hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-one
CID 21631011
(6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-one
CID 102066531
(4S)-4-[(1E,3E)-hepta-1,3-dienyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one
CID 125416203
(4R)-4-[(1E,3E)-hepta-1,3-dienyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one
CID 125416206
4-Hydroxy-5-propylcyclohex-2-en-1-one
CID 130036354

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dihydroxybutyl)-3-hydroxycyclohexa-2,4-dien-1-one?
The IUPAC name of 6-(2,4-dihydroxybutyl)-3-hydroxycyclohexa-2,4-dien-1-one (CID 140996681) is 6-(2,4-dihydroxybutyl)-3-hydroxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-(2,4-dihydroxybutyl)-3-hydroxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-(2,4-dihydroxybutyl)-3-hydroxycyclohexa-2,4-dien-1-one is O=C1C=C(O)C=CC1CC(O)CCO.
What is the InChIKey of 6-(2,4-dihydroxybutyl)-3-hydroxycyclohexa-2,4-dien-1-one?
The InChIKey is ATJSXRAFRDTAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c11-4-3-9(13)5-7-1-2-8(12)6-10(7)14/h1-2,6-7,9,11-13H,3-5H2.
What are the key properties of 6-(2,4-dihydroxybutyl)-3-hydroxycyclohexa-2,4-dien-1-one?
6-(2,4-dihydroxybutyl)-3-hydroxycyclohexa-2,4-dien-1-one has a molecular weight of 198.22 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dihydroxybutyl)-3-hydroxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 140996681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).