2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione

C10H12O3 — CID 22392317

IUPAC2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=C(O)C(=O)C=CC1=O
InChIInChI=1S/C10H12O3/c1-2-3-4-7-8(11)5-6-9(12)10(7)13/h5-6,13H,2-4H2,1H3
InChIKeyOSEXMTPTBITXBA-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.70
Rot. Bonds3

About 2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione

2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione (PubChem CID 22392317) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione
PubChem CID22392317
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=C(O)C(=O)C=CC1=O
InChIInChI=1S/C10H12O3/c1-2-3-4-7-8(11)5-6-9(12)10(7)13/h5-6,13H,2-4H2,1H3
InChIKeyOSEXMTPTBITXBA-UHFFFAOYSA-N
XLogP1.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dibutylcyclohexa-2,5-diene-1,4-dione
CID 18356690
2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione;2,6-ditert-butyl-4-methylphenol
CID 88503323
2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 175360456
2-hydroxy-3-(2-methoxyethyl)cyclohexa-2,5-diene-1,4-dione
CID 66800320
2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione
CID 118733905
3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione
CID 177409935
3-butyl-4-hydroxy-1-methylpyrrole-2,5-dione
CID 175140181
2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione
CID 10036564
3-[2-(3-butylphenyl)ethyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 23646342
2,3,5-tributylcyclohexa-2,5-diene-1,4-dione
CID 141075230
(4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate
CID 4984594
2,3-dibutyl-4,5-dipropylcyclopenta-2,4-dien-1-one
CID 86058900

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione (CID 22392317) is 2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione is CCCCC1=C(O)C(=O)C=CC1=O.
What is the InChIKey of 2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is OSEXMTPTBITXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-3-4-7-8(11)5-6-9(12)10(7)13/h5-6,13H,2-4H2,1H3.
What are the key properties of 2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione?
2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 180.20 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 22392317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).