2-[(3S)-3,4-dihydroxybut-1-ynyl]benzene-1,4-diol

C10H10O4 — CID 162867718

IUPAC2-[(3S)-3,4-dihydroxybut-1-ynyl]benzene-1,4-diol
SMILESOC[C@@H](O)C#Cc1cc(O)ccc1O
InChIInChI=1S/C10H10O4/c11-6-9(13)2-1-7-5-8(12)3-4-10(7)14/h3-5,9,11-14H,6H2/t9-/m0/s1
InChIKeyGJFXLXKAXXAFPU-VIFPVBQESA-N
MW194.19 g/mol
LogP-0.20
Rot. Bonds1

About 2-[(3S)-3,4-dihydroxybut-1-ynyl]benzene-1,4-diol

2-[(3S)-3,4-dihydroxybut-1-ynyl]benzene-1,4-diol (PubChem CID 162867718) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-[(3S)-3,4-dihydroxybut-1-ynyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(3S)-3,4-dihydroxybut-1-ynyl]benzene-1,4-diol
PubChem CID162867718
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name2-[(3S)-3,4-dihydroxybut-1-ynyl]benzene-1,4-diol
SMILESOC[C@@H](O)C#Cc1cc(O)ccc1O
InChIInChI=1S/C10H10O4/c11-6-9(13)2-1-7-5-8(12)3-4-10(7)14/h3-5,9,11-14H,6H2/t9-/m0/s1
InChIKeyGJFXLXKAXXAFPU-VIFPVBQESA-N
XLogP-0.20
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Methylhydroquinone
CID 7253
2,6-Dimethylhydroquinone
CID 69560
Gentisyl Alcohol
CID 188287
3-Hydroxybenzyl alcohol
CID 102
2-(2-Hydroxyethyl)phenol
CID 82200
2-((2E)-3,7-Dimethyl-2,6-octadien-1-yl)-1,4-benzenediol
CID 5281857
2-(Phenylmethyl)-1,4-benzenediol
CID 74354
2-Isopropylhydroquinone
CID 75370
3-(Hydroxymethyl)pyrocatechol
CID 84277
2,5-Dimethylhydroquinone
CID 69211
3-Hydroxyphenethyl alcohol
CID 83404
Siccayne
CID 189063

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3,4-dihydroxybut-1-ynyl]benzene-1,4-diol?
The IUPAC name of 2-[(3S)-3,4-dihydroxybut-1-ynyl]benzene-1,4-diol (CID 162867718) is 2-[(3S)-3,4-dihydroxybut-1-ynyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(3S)-3,4-dihydroxybut-1-ynyl]benzene-1,4-diol?
The canonical SMILES for 2-[(3S)-3,4-dihydroxybut-1-ynyl]benzene-1,4-diol is OC[C@@H](O)C#Cc1cc(O)ccc1O.
What is the InChIKey of 2-[(3S)-3,4-dihydroxybut-1-ynyl]benzene-1,4-diol?
The InChIKey is GJFXLXKAXXAFPU-VIFPVBQESA-N. The full InChI is InChI=1S/C10H10O4/c11-6-9(13)2-1-7-5-8(12)3-4-10(7)14/h3-5,9,11-14H,6H2/t9-/m0/s1.
What are the key properties of 2-[(3S)-3,4-dihydroxybut-1-ynyl]benzene-1,4-diol?
2-[(3S)-3,4-dihydroxybut-1-ynyl]benzene-1,4-diol has a molecular weight of 194.19 g/mol, XLogP of -0.20, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3,4-dihydroxybut-1-ynyl]benzene-1,4-diol is sourced from PubChem (CID 162867718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).