3-(2,2-dimethylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione

C9H12O3 — CID 164952993

IUPAC3-(2,2-dimethylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Cc1c(O)c(=O)c1=O
InChIInChI=1S/C9H12O3/c1-9(2,3)4-5-6(10)8(12)7(5)11/h10H,4H2,1-3H3
InChIKeyGECPOHDNSITJDV-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.58
Rot. Bonds1

About 3-(2,2-dimethylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione

3-(2,2-dimethylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 164952993) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID164952993
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-(2,2-dimethylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Cc1c(O)c(=O)c1=O
InChIInChI=1S/C9H12O3/c1-9(2,3)4-5-6(10)8(12)7(5)11/h10H,4H2,1-3H3
InChIKeyGECPOHDNSITJDV-UHFFFAOYSA-N
XLogP0.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-3,5,5-trimethyl-2-cyclohexenone
CID 551084
2-Hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione
CID 37246
2-Hydroxy-3,5,5-trimethyl-4-methylenecyclohex-2-en-1-one
CID 15715943
Hydroxyverbenone
CID 129689296
2-Cyclopenten-1-one, 2-hydroxy-3-(1-methylethyl)
CID 528706
3-Butyl-4-hydroxycyclobut-3-ene-1,2-dione
CID 14562973
4-Ethyl-5-hydroxy-2,2-dimethylcyclopent-4-ene-1,3-dione
CID 337108
5-Hydroxy-4,6,6-trimethyl-4-cyclohexene-1,3-dione
CID 86095486
2-Hydroxy-3,5-diethyl-5-methylcyclopent-2-en-1-one
CID 536563
3-Hydroxy-4-(2-methylpropyl)cyclobut-3-ene-1,2-dione
CID 10241007
3-Hydroxy-2,6,6-trimethyl-2-cyclohexen-1-one
CID 10909783
3-Tert-butyl-4-hydroxycyclobut-3-ene-1,2-dione
CID 12466079

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2,2-dimethylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione (CID 164952993) is 3-(2,2-dimethylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2,2-dimethylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione is CC(C)(C)Cc1c(O)c(=O)c1=O.
What is the InChIKey of 3-(2,2-dimethylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is GECPOHDNSITJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(2,3)4-5-6(10)8(12)7(5)11/h10H,4H2,1-3H3.
What are the key properties of 3-(2,2-dimethylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione?
3-(2,2-dimethylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 168.19 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 164952993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).