2-butan-2-yl-3-hydroxycycloprop-2-en-1-one

C7H10O2 — CID 139899713

IUPAC2-butan-2-yl-3-hydroxycycloprop-2-en-1-one
SMILESCCC(C)c1c(O)c1=O
InChIInChI=1S/C7H10O2/c1-3-4(2)5-6(8)7(5)9/h4,8H,3H2,1-2H3
InChIKeyXGNPOLQWJQBGIU-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.14
Rot. Bonds2

About 2-butan-2-yl-3-hydroxycycloprop-2-en-1-one

2-butan-2-yl-3-hydroxycycloprop-2-en-1-one (PubChem CID 139899713) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 2-butan-2-yl-3-hydroxycycloprop-2-en-1-one.

Molecular Properties

Compound Name2-butan-2-yl-3-hydroxycycloprop-2-en-1-one
PubChem CID139899713
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name2-butan-2-yl-3-hydroxycycloprop-2-en-1-one
SMILESCCC(C)c1c(O)c1=O
InChIInChI=1S/C7H10O2/c1-3-4(2)5-6(8)7(5)9/h4,8H,3H2,1-2H3
InChIKeyXGNPOLQWJQBGIU-UHFFFAOYSA-N
XLogP1.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,3,4,5,6-hexa(butan-2-yl)benzene
CID 21482675
3-butan-2-yl-6-ethylbenzene-1,2,4,5-tetrol
CID 165047027
3-[(2S)-1-amino-2-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 130739530
2,3,6-tri(butan-2-yl)phenol
CID 101292764
1-butan-2-yl-2,3,4,5,6-pentamethylbenzene
CID 18724216
1-butan-2-yl-2,3,4,5,6-pentafluorobenzene
CID 13127659
3-[(2R)-butan-2-yl]-2-hydroxycyclopent-2-en-1-one
CID 163011912
3-[(1S)-1-amino-3-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 102244081
benzene;2,3-di(butan-2-yl)phenol
CID 67178643
2,3,4,5-tetra(butan-2-yl)phenol
CID 21315496
2-butan-2-yl-4,6-dichloro-5-fluoro-3-methylphenol
CID 167081741
2-butan-2-yl-3-hydroxybenzoic acid
CID 67715219

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-3-hydroxycycloprop-2-en-1-one?
The IUPAC name of 2-butan-2-yl-3-hydroxycycloprop-2-en-1-one (CID 139899713) is 2-butan-2-yl-3-hydroxycycloprop-2-en-1-one.
What is the SMILES notation for 2-butan-2-yl-3-hydroxycycloprop-2-en-1-one?
The canonical SMILES for 2-butan-2-yl-3-hydroxycycloprop-2-en-1-one is CCC(C)c1c(O)c1=O.
What is the InChIKey of 2-butan-2-yl-3-hydroxycycloprop-2-en-1-one?
The InChIKey is XGNPOLQWJQBGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-3-4(2)5-6(8)7(5)9/h4,8H,3H2,1-2H3.
What are the key properties of 2-butan-2-yl-3-hydroxycycloprop-2-en-1-one?
2-butan-2-yl-3-hydroxycycloprop-2-en-1-one has a molecular weight of 126.15 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-3-hydroxycycloprop-2-en-1-one is sourced from PubChem (CID 139899713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).