CID 139211726

C9H13O4Se — CID 139211726

IUPAC—
SMILESCOC(=O)CC1C(=O)OC(C)C1(C)[Se]
InChIInChI=1S/C9H13O4Se/c1-5-9(2,14)6(8(11)13-5)4-7(10)12-3/h5-6H,4H2,1-3H3
InChIKeyKOFLQKMOTDJUIP-UHFFFAOYSA-N
MW264.16 g/mol
LogP0.46
Rot. Bonds2

About CID 139211726

CID 139211726 (PubChem CID 139211726) has the molecular formula C9H13O4Se and a molecular weight of 264.16 g/mol.

Molecular Properties

Compound NameCID 139211726
PubChem CID139211726
Molecular FormulaC9H13O4Se
Molecular Weight264.16 g/mol
Exact Mass265.00
IUPAC Name—
SMILESCOC(=O)CC1C(=O)OC(C)C1(C)[Se]
InChIInChI=1S/C9H13O4Se/c1-5-9(2,14)6(8(11)13-5)4-7(10)12-3/h5-6H,4H2,1-3H3
InChIKeyKOFLQKMOTDJUIP-UHFFFAOYSA-N
XLogP0.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(2,2,5,5-tetramethyloxolan-3-yl)acetate
CID 75478875
2-(2,5-Dimethyloxolan-3-yl)acetic acid
CID 131017929
2-Carboxymethyl-4-pentanolide
CID 12008548
2-(5-Amyloxymethyl-2-oxotetrahydro-3-furyl)-propanoic acid
CID 129741842
2-(2-Oxo-5-propoxymethyltetrahydro-3-furyl)-propanoic acid
CID 129742433
CID 139211727
CID 139211727
CID 139211729
CID 139211729
CID 139211731
CID 139211731
Methyl 2-(5,5-dimethyl-2-oxooxolan-3-yl)acetate
CID 13758796
3-Butoxycarbonyl-5-methoxy-2-methylhexanoic acid
CID 18339208
3-(2-Methoxypropyl)-4-methyloxolane-2,5-dione
CID 21351291
Disodium;2-(2-acetyloxypropyl)-3-methylbutanedioate
CID 22892411

Frequently Asked Questions

What is the IUPAC name of CID 139211726?
The IUPAC name of CID 139211726 (CID 139211726) is not available.
What is the SMILES notation for CID 139211726?
The canonical SMILES for CID 139211726 is COC(=O)CC1C(=O)OC(C)C1(C)[Se].
What is the InChIKey of CID 139211726?
The InChIKey is KOFLQKMOTDJUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O4Se/c1-5-9(2,14)6(8(11)13-5)4-7(10)12-3/h5-6H,4H2,1-3H3.
What are the key properties of CID 139211726?
CID 139211726 has a molecular weight of 264.16 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139211726 is sourced from PubChem (CID 139211726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).