ethane;3-methyl-4-[(4-methyl-2-oxooxolan-3-yl)methyl]oxolane-2,5-dione

C13H20O5 — CID 91164810

IUPACethane;3-methyl-4-[(4-methyl-2-oxooxolan-3-yl)methyl]oxolane-2,5-dione
SMILESCC.CC1COC(=O)C1CC1C(=O)OC(=O)C1C
InChIInChI=1S/C11H14O5.C2H6/c1-5-4-15-10(13)7(5)3-8-6(2)9(12)16-11(8)14;1-2/h5-8H,3-4H2,1-2H3;1-2H3
InChIKeyIBULYQZOIFTNQO-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.55
Rot. Bonds2

About ethane;3-methyl-4-[(4-methyl-2-oxooxolan-3-yl)methyl]oxolane-2,5-dione

ethane;3-methyl-4-[(4-methyl-2-oxooxolan-3-yl)methyl]oxolane-2,5-dione (PubChem CID 91164810) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethane;3-methyl-4-[(4-methyl-2-oxooxolan-3-yl)methyl]oxolane-2,5-dione.

Molecular Properties

Compound Nameethane;3-methyl-4-[(4-methyl-2-oxooxolan-3-yl)methyl]oxolane-2,5-dione
PubChem CID91164810
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nameethane;3-methyl-4-[(4-methyl-2-oxooxolan-3-yl)methyl]oxolane-2,5-dione
SMILESCC.CC1COC(=O)C1CC1C(=O)OC(=O)C1C
InChIInChI=1S/C11H14O5.C2H6/c1-5-4-15-10(13)7(5)3-8-6(2)9(12)16-11(8)14;1-2/h5-8H,3-4H2,1-2H3;1-2H3
InChIKeyIBULYQZOIFTNQO-UHFFFAOYSA-N
XLogP1.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate
CID 15445979
Triethyl cyclopentane-1,2,4-tricarboxylate
CID 145511988
4-Oxadodecylsuccinic anhydride
CID 23267318
1-O-ethyl 5-O-methyl 2-(oxolan-3-yl)pentanedioate
CID 25172326
ethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate
CID 134919074
ethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate
CID 135079459
3-[(4-Ethyl-2,5-dioxooxolan-3-yl)methyl]-4-methyloxolane-2,5-dione
CID 17952423
3-Methyl-3-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione
CID 20645176
Propan-2-yl 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxooxolan-3-yl]-2-methylbutanoate
CID 20736148
3-[3-(2,5-Dioxo-4-propan-2-yloxolan-3-yl)-2-methylpropyl]-4-ethyloxolane-2,5-dione
CID 20746133
Butyl 2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanoate
CID 20769962
Ethyl 2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanoate
CID 20769963

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-4-[(4-methyl-2-oxooxolan-3-yl)methyl]oxolane-2,5-dione?
The IUPAC name of ethane;3-methyl-4-[(4-methyl-2-oxooxolan-3-yl)methyl]oxolane-2,5-dione (CID 91164810) is ethane;3-methyl-4-[(4-methyl-2-oxooxolan-3-yl)methyl]oxolane-2,5-dione.
What is the SMILES notation for ethane;3-methyl-4-[(4-methyl-2-oxooxolan-3-yl)methyl]oxolane-2,5-dione?
The canonical SMILES for ethane;3-methyl-4-[(4-methyl-2-oxooxolan-3-yl)methyl]oxolane-2,5-dione is CC.CC1COC(=O)C1CC1C(=O)OC(=O)C1C.
What is the InChIKey of ethane;3-methyl-4-[(4-methyl-2-oxooxolan-3-yl)methyl]oxolane-2,5-dione?
The InChIKey is IBULYQZOIFTNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5.C2H6/c1-5-4-15-10(13)7(5)3-8-6(2)9(12)16-11(8)14;1-2/h5-8H,3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;3-methyl-4-[(4-methyl-2-oxooxolan-3-yl)methyl]oxolane-2,5-dione?
ethane;3-methyl-4-[(4-methyl-2-oxooxolan-3-yl)methyl]oxolane-2,5-dione has a molecular weight of 256.30 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-4-[(4-methyl-2-oxooxolan-3-yl)methyl]oxolane-2,5-dione is sourced from PubChem (CID 91164810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).