ethyl 7-(2,4-dioxooxolan-3-yl)heptanoate

C13H20O5 — CID 11391207

IUPACethyl 7-(2,4-dioxooxolan-3-yl)heptanoate
SMILESCCOC(=O)CCCCCCC1C(=O)COC1=O
InChIInChI=1S/C13H20O5/c1-2-17-12(15)8-6-4-3-5-7-10-11(14)9-18-13(10)16/h10H,2-9H2,1H3
InChIKeyZNHDYCLAXDQBFC-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.63
Rot. Bonds8

About ethyl 7-(2,4-dioxooxolan-3-yl)heptanoate

ethyl 7-(2,4-dioxooxolan-3-yl)heptanoate (PubChem CID 11391207) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 7-(2,4-dioxooxolan-3-yl)heptanoate.

Molecular Properties

Compound Nameethyl 7-(2,4-dioxooxolan-3-yl)heptanoate
PubChem CID11391207
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nameethyl 7-(2,4-dioxooxolan-3-yl)heptanoate
SMILESCCOC(=O)CCCCCCC1C(=O)COC1=O
InChIInChI=1S/C13H20O5/c1-2-17-12(15)8-6-4-3-5-7-10-11(14)9-18-13(10)16/h10H,2-9H2,1H3
InChIKeyZNHDYCLAXDQBFC-UHFFFAOYSA-N
XLogP1.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-acetyloctanoate
CID 121790
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
Ethyl 6-methyl-2,4-dioxoheptanoate
CID 3006751
Ethyl 2-oxo-2-(2-oxocyclopentyl)acetate
CID 252487
2(3H)-Furanone, 3-acetyl-5-butyldihydro-
CID 3084764
Ethyl 2-acetylnonanoate
CID 98975
Ethyl 3-cyclopentyl-3-oxopropanoate
CID 11159709
Ethyl 2-acetyldecanoate
CID 91163
Ethyl 4-cyclopentyl-2,4-dioxobutanoate
CID 59817645
methyl (2S)-2-butyl-4,5-dioxooxolane-3-carboxylate
CID 44390886
methyl (2S)-2-octyl-4,5-dioxooxolane-3-carboxylate
CID 44390903
methyl (2S)-2-decyl-4,5-dioxooxolane-3-carboxylate
CID 44390946

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2,4-dioxooxolan-3-yl)heptanoate?
The IUPAC name of ethyl 7-(2,4-dioxooxolan-3-yl)heptanoate (CID 11391207) is ethyl 7-(2,4-dioxooxolan-3-yl)heptanoate.
What is the SMILES notation for ethyl 7-(2,4-dioxooxolan-3-yl)heptanoate?
The canonical SMILES for ethyl 7-(2,4-dioxooxolan-3-yl)heptanoate is CCOC(=O)CCCCCCC1C(=O)COC1=O.
What is the InChIKey of ethyl 7-(2,4-dioxooxolan-3-yl)heptanoate?
The InChIKey is ZNHDYCLAXDQBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-2-17-12(15)8-6-4-3-5-7-10-11(14)9-18-13(10)16/h10H,2-9H2,1H3.
What are the key properties of ethyl 7-(2,4-dioxooxolan-3-yl)heptanoate?
ethyl 7-(2,4-dioxooxolan-3-yl)heptanoate has a molecular weight of 256.30 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2,4-dioxooxolan-3-yl)heptanoate is sourced from PubChem (CID 11391207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).