1-cyclopropylbutane-1,2,3-trione

C7H8O3 — CID 57279624

IUPAC1-cyclopropylbutane-1,2,3-trione
SMILESCC(=O)C(=O)C(=O)C1CC1
InChIInChI=1S/C7H8O3/c1-4(8)6(9)7(10)5-2-3-5/h5H,2-3H2,1H3
InChIKeyCLNMNTRBIGLWOU-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.12
Rot. Bonds3

About 1-cyclopropylbutane-1,2,3-trione

1-cyclopropylbutane-1,2,3-trione (PubChem CID 57279624) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 1-cyclopropylbutane-1,2,3-trione.

Molecular Properties

Compound Name1-cyclopropylbutane-1,2,3-trione
PubChem CID57279624
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name1-cyclopropylbutane-1,2,3-trione
SMILESCC(=O)C(=O)C(=O)C1CC1
InChIInChI=1S/C7H8O3/c1-4(8)6(9)7(10)5-2-3-5/h5H,2-3H2,1H3
InChIKeyCLNMNTRBIGLWOU-UHFFFAOYSA-N
XLogP0.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-cyclopropyl-2,3-dioxopropanoate
CID 142370646
2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one
CID 163562388
methyl 4-oxamoylcyclohexane-1-carboxylate
CID 173390857
2-(cyclopropanecarbonyl)-3-methylhex-2-enenitrile
CID 123291315
sodium 2-cyclopropyl-2-oxoacetate
CID 140749850
1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one
CID 58325609
ethyl 2-cyclopropyl-2-oxoacetate
CID 18370816
1-cyclopropyl-4-methyl-2-methylidenepentane-1,3-dione
CID 140656143
2-ethyl-1-(4-ethylcyclohexyl)but-2-en-1-one
CID 103447479
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
4-acetylcyclohexane-1-carbonyl chloride
CID 118944130
1-(4-bromocyclohexyl)ethanone
CID 118688836

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylbutane-1,2,3-trione?
The IUPAC name of 1-cyclopropylbutane-1,2,3-trione (CID 57279624) is 1-cyclopropylbutane-1,2,3-trione.
What is the SMILES notation for 1-cyclopropylbutane-1,2,3-trione?
The canonical SMILES for 1-cyclopropylbutane-1,2,3-trione is CC(=O)C(=O)C(=O)C1CC1.
What is the InChIKey of 1-cyclopropylbutane-1,2,3-trione?
The InChIKey is CLNMNTRBIGLWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-4(8)6(9)7(10)5-2-3-5/h5H,2-3H2,1H3.
What are the key properties of 1-cyclopropylbutane-1,2,3-trione?
1-cyclopropylbutane-1,2,3-trione has a molecular weight of 140.14 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylbutane-1,2,3-trione is sourced from PubChem (CID 57279624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).