CID 100946634

C5H6O2 — CID 100946634

IUPAC—
SMILES[CH]C1C(=O)OC1C
InChIInChI=1S/C5H6O2/c1-3-4(2)7-5(3)6/h1,3-4H,2H3
InChIKeyWNTIJPOEECFWHC-UHFFFAOYSA-N
MW98.10 g/mol
LogP0.26
Rot. Bonds

About CID 100946634

CID 100946634 (PubChem CID 100946634) has the molecular formula C5H6O2 and a molecular weight of 98.10 g/mol.

Molecular Properties

Compound NameCID 100946634
PubChem CID100946634
Molecular FormulaC5H6O2
Molecular Weight98.10 g/mol
Exact Mass98.04
IUPAC Name—
SMILES[CH]C1C(=O)OC1C
InChIInChI=1S/C5H6O2/c1-3-4(2)7-5(3)6/h1,3-4H,2H3
InChIKeyWNTIJPOEECFWHC-UHFFFAOYSA-N
XLogP0.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630
(3S,4R,5S)-4-ethynyl-3,5-dimethyloxolan-2-one
CID 45079287
(3R,4S,5S)-3-amino-4,5-dimethyloxolan-2-one;(3R,4S,5R)-3-amino-4,5-dimethyloxolan-2-one;(3R,4R,5S)-3-amino-4,5-dimethyloxolan-2-one;(3R,4R,5R)-3-amino-4,5-dimethyloxolan-2-one
CID 161481341
(3S,4R,5R)-3-hydroxy-4,5-dimethyloxolan-2-one
CID 130927474
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-one
CID 90338107
(3R,4R,5R,6R)-4-hydroxy-3,5,6-trimethyloxan-2-one
CID 58594793
(1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one
CID 86758089
4-methoxy-3,5-dimethyloxolan-2-one
CID 88984287

Frequently Asked Questions

What is the IUPAC name of CID 100946634?
The IUPAC name of CID 100946634 (CID 100946634) is not available.
What is the SMILES notation for CID 100946634?
The canonical SMILES for CID 100946634 is [CH]C1C(=O)OC1C.
What is the InChIKey of CID 100946634?
The InChIKey is WNTIJPOEECFWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2/c1-3-4(2)7-5(3)6/h1,3-4H,2H3.
What are the key properties of CID 100946634?
CID 100946634 has a molecular weight of 98.10 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100946634 is sourced from PubChem (CID 100946634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).