7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate

C14H22O5 — CID 11011057

IUPAC7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate
SMILESC=C(C)CC(CC(=O)CCC(=O)OCC)C(=O)OC
InChIInChI=1S/C14H22O5/c1-5-19-13(16)7-6-12(15)9-11(8-10(2)3)14(17)18-4/h11H,2,5-9H2,1,3-4H3
InChIKeyGHFIMBKSFFPMRI-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.04
Rot. Bonds9

About 7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate

7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate (PubChem CID 11011057) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate.

Molecular Properties

Compound Name7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate
PubChem CID11011057
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate
SMILESC=C(C)CC(CC(=O)CCC(=O)OCC)C(=O)OC
InChIInChI=1S/C14H22O5/c1-5-19-13(16)7-6-12(15)9-11(8-10(2)3)14(17)18-4/h11H,2,5-9H2,1,3-4H3
InChIKeyGHFIMBKSFFPMRI-UHFFFAOYSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate?
The IUPAC name of 7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate (CID 11011057) is 7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate.
What is the SMILES notation for 7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate?
The canonical SMILES for 7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate is C=C(C)CC(CC(=O)CCC(=O)OCC)C(=O)OC.
What is the InChIKey of 7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate?
The InChIKey is GHFIMBKSFFPMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-5-19-13(16)7-6-12(15)9-11(8-10(2)3)14(17)18-4/h11H,2,5-9H2,1,3-4H3.
What are the key properties of 7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate?
7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate has a molecular weight of 270.32 g/mol, XLogP of 2.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate is sourced from PubChem (CID 11011057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).