[(3R)-2-methylidene-6-oxo-3-(2-oxoethyl)heptyl] acetate

C12H18O4 — CID 13261215

IUPAC[(3R)-2-methylidene-6-oxo-3-(2-oxoethyl)heptyl] acetate
SMILESC=C(COC(C)=O)[C@@H](CC=O)CCC(C)=O
InChIInChI=1S/C12H18O4/c1-9(8-16-11(3)15)12(6-7-13)5-4-10(2)14/h7,12H,1,4-6,8H2,2-3H3/t12-/m1/s1
InChIKeyNVLAEAJTTREDRA-GFCCVEGCSA-N
MW226.27 g/mol
LogP1.68
Rot. Bonds8

About [(3R)-2-methylidene-6-oxo-3-(2-oxoethyl)heptyl] acetate

[(3R)-2-methylidene-6-oxo-3-(2-oxoethyl)heptyl] acetate (PubChem CID 13261215) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(3R)-2-methylidene-6-oxo-3-(2-oxoethyl)heptyl] acetate.

Molecular Properties

Compound Name[(3R)-2-methylidene-6-oxo-3-(2-oxoethyl)heptyl] acetate
PubChem CID13261215
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(3R)-2-methylidene-6-oxo-3-(2-oxoethyl)heptyl] acetate
SMILESC=C(COC(C)=O)[C@@H](CC=O)CCC(C)=O
InChIInChI=1S/C12H18O4/c1-9(8-16-11(3)15)12(6-7-13)5-4-10(2)14/h7,12H,1,4-6,8H2,2-3H3/t12-/m1/s1
InChIKeyNVLAEAJTTREDRA-GFCCVEGCSA-N
XLogP1.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-methylidene-6-oxo-3-(2-oxoethyl)heptyl] acetate?
The IUPAC name of [(3R)-2-methylidene-6-oxo-3-(2-oxoethyl)heptyl] acetate (CID 13261215) is [(3R)-2-methylidene-6-oxo-3-(2-oxoethyl)heptyl] acetate.
What is the SMILES notation for [(3R)-2-methylidene-6-oxo-3-(2-oxoethyl)heptyl] acetate?
The canonical SMILES for [(3R)-2-methylidene-6-oxo-3-(2-oxoethyl)heptyl] acetate is C=C(COC(C)=O)[C@@H](CC=O)CCC(C)=O.
What is the InChIKey of [(3R)-2-methylidene-6-oxo-3-(2-oxoethyl)heptyl] acetate?
The InChIKey is NVLAEAJTTREDRA-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(8-16-11(3)15)12(6-7-13)5-4-10(2)14/h7,12H,1,4-6,8H2,2-3H3/t12-/m1/s1.
What are the key properties of [(3R)-2-methylidene-6-oxo-3-(2-oxoethyl)heptyl] acetate?
[(3R)-2-methylidene-6-oxo-3-(2-oxoethyl)heptyl] acetate has a molecular weight of 226.27 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-methylidene-6-oxo-3-(2-oxoethyl)heptyl] acetate is sourced from PubChem (CID 13261215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).