(2-methyl-4-methylidene-5-oxohexan-3-yl) acetate

C10H16O3 — CID 11019538

IUPAC(2-methyl-4-methylidene-5-oxohexan-3-yl) acetate
SMILESC=C(C(C)=O)C(OC(C)=O)C(C)C
InChIInChI=1S/C10H16O3/c1-6(2)10(13-9(5)12)7(3)8(4)11/h6,10H,3H2,1-2,4-5H3
InChIKeyCWOACEAVLBRTRO-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds4

About (2-methyl-4-methylidene-5-oxohexan-3-yl) acetate

(2-methyl-4-methylidene-5-oxohexan-3-yl) acetate (PubChem CID 11019538) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (2-methyl-4-methylidene-5-oxohexan-3-yl) acetate.

Molecular Properties

Compound Name(2-methyl-4-methylidene-5-oxohexan-3-yl) acetate
PubChem CID11019538
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(2-methyl-4-methylidene-5-oxohexan-3-yl) acetate
SMILESC=C(C(C)=O)C(OC(C)=O)C(C)C
InChIInChI=1S/C10H16O3/c1-6(2)10(13-9(5)12)7(3)8(4)11/h6,10H,3H2,1-2,4-5H3
InChIKeyCWOACEAVLBRTRO-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-methyl-4-methylidene-5-oxohexan-3-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-methyl-2-methylenepentanoate
CID 10909818
4-Acetyl-5-isopropylfuran-2(5H)-one
CID 15209252
Methyl 4-methyl-2-methylidene-3-oxopentanoate
CID 89099572
Methyl 3-acetyloxy-5-methyl-2-methylidenehexanoate
CID 10727363
Ethyl 3-acetyloxy-2-methylidenepentanoate
CID 11171634
2-Heptanone, 4-(acetyloxy)-3-methylene-
CID 11321350
(1-Cyclopropyl-2-methylidene-3-oxobutyl) acetate
CID 86030569
1-O-ethyl 3-O-(2-methoxycarbonyl-4-methylpent-1-en-3-yl) propanedioate
CID 9993375
2-Pentanone, 4-(acetyloxy)-3-methylene-
CID 10558847
Pentanoic acid, 2-(ethoxymethylene)-4-methyl-3-oxo-, ethyl ester, (Z)-
CID 12524329
Pentanoic acid, 2-(ethoxymethylene)-4-methyl-3-oxo-, ethyl ester, (E)-
CID 18520530
Ethyl isobutyrylacrylate
CID 19867623

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-methylidene-5-oxohexan-3-yl) acetate?
The IUPAC name of (2-methyl-4-methylidene-5-oxohexan-3-yl) acetate (CID 11019538) is (2-methyl-4-methylidene-5-oxohexan-3-yl) acetate.
What is the SMILES notation for (2-methyl-4-methylidene-5-oxohexan-3-yl) acetate?
The canonical SMILES for (2-methyl-4-methylidene-5-oxohexan-3-yl) acetate is C=C(C(C)=O)C(OC(C)=O)C(C)C.
What is the InChIKey of (2-methyl-4-methylidene-5-oxohexan-3-yl) acetate?
The InChIKey is CWOACEAVLBRTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-6(2)10(13-9(5)12)7(3)8(4)11/h6,10H,3H2,1-2,4-5H3.
What are the key properties of (2-methyl-4-methylidene-5-oxohexan-3-yl) acetate?
(2-methyl-4-methylidene-5-oxohexan-3-yl) acetate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-methylidene-5-oxohexan-3-yl) acetate is sourced from PubChem (CID 11019538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).