(4-methylidene-5-oxoheptan-3-yl) acetate

C10H16O3 — CID 15482637

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

About (4-methylidene-5-oxoheptan-3-yl) acetate

(4-methylidene-5-oxoheptan-3-yl) acetate (PubChem CID 15482637) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (4-methylidene-5-oxoheptan-3-yl) acetate.

Molecular Properties

Compound Name(4-methylidene-5-oxoheptan-3-yl) acetate
PubChem CID15482637
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(4-methylidene-5-oxoheptan-3-yl) acetate
SMILESC=C(C(=O)CC)C(CC)OC(C)=O
InChIInChI=1S/C10H16O3/c1-5-9(12)7(3)10(6-2)13-8(4)11/h10H,3,5-6H2,1-2,4H3
InChIKeyBVVXRQBGEHTFCN-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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Related Compounds

3-Acetoxy-2-methylenehexanoic acid methyl ester
CID 10330402
2-Methacryloylethyl methacrylate
CID 18739125
2-Butyrylethyl methacrylate
CID 101051909
(4,4-Difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate
CID 152616428
Ethyl 2-methylidene-3-pentylperoxybutanoate
CID 10988061
Ethyl 3-acetyloxy-2-methylidenepentanoate
CID 11171634
2-Heptanone, 4-(acetyloxy)-3-methylene-
CID 11321350
Octanoic acid, 3-(acetyloxy)-2-methylene-, methyl ester
CID 11458828
Undecanoic acid, 3-(acetyloxy)-2-methylene-, methyl ester
CID 11737315
Methyl 3-acetyloxy-2-methylideneheptanoate
CID 15683410
(1-Cyclopropyl-2-methylidene-3-oxobutyl) acetate
CID 86030569
5-Ethoxy-4-methylideneoct-6-yn-3-one
CID 102517915

Frequently Asked Questions

What is the IUPAC name of (4-methylidene-5-oxoheptan-3-yl) acetate?
The IUPAC name of (4-methylidene-5-oxoheptan-3-yl) acetate (CID 15482637) is (4-methylidene-5-oxoheptan-3-yl) acetate.
What is the SMILES notation for (4-methylidene-5-oxoheptan-3-yl) acetate?
The canonical SMILES for (4-methylidene-5-oxoheptan-3-yl) acetate is C=C(C(=O)CC)C(CC)OC(C)=O.
What is the InChIKey of (4-methylidene-5-oxoheptan-3-yl) acetate?
The InChIKey is BVVXRQBGEHTFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-9(12)7(3)10(6-2)13-8(4)11/h10H,3,5-6H2,1-2,4H3.
What are the key properties of (4-methylidene-5-oxoheptan-3-yl) acetate?
(4-methylidene-5-oxoheptan-3-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 (4-methylidene-5-oxoheptan-3-yl) acetate is sourced from PubChem (CID 15482637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).