(3-methylidene-2-oxoheptan-4-yl) acetate

C10H16O3 — CID 11321350

IUPAC(3-methylidene-2-oxoheptan-4-yl) acetate
SMILESC=C(C(C)=O)C(CCC)OC(C)=O
InChIInChI=1S/C10H16O3/c1-5-6-10(13-9(4)12)7(2)8(3)11/h10H,2,5-6H2,1,3-4H3
InChIKeyCENLJTMOTNVTOL-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.86
Rot. Bonds5

About (3-methylidene-2-oxoheptan-4-yl) acetate

(3-methylidene-2-oxoheptan-4-yl) acetate (PubChem CID 11321350) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (3-methylidene-2-oxoheptan-4-yl) acetate.

Molecular Properties

Compound Name(3-methylidene-2-oxoheptan-4-yl) acetate
PubChem CID11321350
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(3-methylidene-2-oxoheptan-4-yl) acetate
SMILESC=C(C(C)=O)C(CCC)OC(C)=O
InChIInChI=1S/C10H16O3/c1-5-6-10(13-9(4)12)7(2)8(3)11/h10H,2,5-6H2,1,3-4H3
InChIKeyCENLJTMOTNVTOL-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methylidene-2-oxoheptan-4-yl) acetate?
The IUPAC name of (3-methylidene-2-oxoheptan-4-yl) acetate (CID 11321350) is (3-methylidene-2-oxoheptan-4-yl) acetate.
What is the SMILES notation for (3-methylidene-2-oxoheptan-4-yl) acetate?
The canonical SMILES for (3-methylidene-2-oxoheptan-4-yl) acetate is C=C(C(C)=O)C(CCC)OC(C)=O.
What is the InChIKey of (3-methylidene-2-oxoheptan-4-yl) acetate?
The InChIKey is CENLJTMOTNVTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-6-10(13-9(4)12)7(2)8(3)11/h10H,2,5-6H2,1,3-4H3.
What are the key properties of (3-methylidene-2-oxoheptan-4-yl) acetate?
(3-methylidene-2-oxoheptan-4-yl) acetate has a molecular weight of 184.23 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylidene-2-oxoheptan-4-yl) acetate is sourced from PubChem (CID 11321350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).