CID 23619094

C7H11O2 — CID 23619094

IUPAC—
SMILESCC(=O)C([C]=O)C(C)C
InChIInChI=1S/C7H11O2/c1-5(2)7(4-8)6(3)9/h5,7H,1-3H3
InChIKeyOBVLGOPQLMNHIO-UHFFFAOYSA-N
MW127.16 g/mol
LogP0.96
Rot. Bonds3

About CID 23619094

CID 23619094 (PubChem CID 23619094) has the molecular formula C7H11O2 and a molecular weight of 127.16 g/mol.

Molecular Properties

Compound NameCID 23619094
PubChem CID23619094
Molecular FormulaC7H11O2
Molecular Weight127.16 g/mol
Exact Mass127.08
IUPAC Name—
SMILESCC(=O)C([C]=O)C(C)C
InChIInChI=1S/C7H11O2/c1-5(2)7(4-8)6(3)9/h5,7H,1-3H3
InChIKeyOBVLGOPQLMNHIO-UHFFFAOYSA-N
XLogP0.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.16
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-3-methyl-4-oxopentanenitrile
CID 59930332
3,4-dimethylpentan-2-one;sulfane
CID 158809949
2-propan-2-ylbut-3-ynoic acid
CID 55303270
3-iodo-4-methylpentan-2-one
CID 13331258
(2S)-2-methyl-3-oxobutanoyl chloride
CID 102579791
lithium;hydride;3-methylbutan-2-one
CID 173095274
3-hydroxypentane-2,4-dione;zinc
CID 171785391
[(2S)-3-oxo(313C)butan-2-yl](15N)azanium
CID 167635935
(3R)-3-fluorobutan-2-one
CID 638120
4-methoxy-3,5-dimethylhexan-2-one
CID 58201940
S-(2-methyl-3-oxobutanoyl) 2-methyl-3-oxobutanethioate
CID 159256946
carbanide;3-hydroxypentane-2,4-dione;nickel
CID 172555752

Frequently Asked Questions

What is the IUPAC name of CID 23619094?
The IUPAC name of CID 23619094 (CID 23619094) is not available.
What is the SMILES notation for CID 23619094?
The canonical SMILES for CID 23619094 is CC(=O)C([C]=O)C(C)C.
What is the InChIKey of CID 23619094?
The InChIKey is OBVLGOPQLMNHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O2/c1-5(2)7(4-8)6(3)9/h5,7H,1-3H3.
What are the key properties of CID 23619094?
CID 23619094 has a molecular weight of 127.16 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23619094 is sourced from PubChem (CID 23619094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).