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

C9H14O3 — CID 10773468

IUPAC(4-methylidene-5-oxohexan-3-yl) acetate
SMILESC=C(C(C)=O)C(CC)OC(C)=O
InChIInChI=1S/C9H14O3/c1-5-9(12-8(4)11)6(2)7(3)10/h9H,2,5H2,1,3-4H3
InChIKeyCQOWMODAEGAHEJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds4

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

(4-methylidene-5-oxohexan-3-yl) acetate (PubChem CID 10773468) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4-methylidene-5-oxohexan-3-yl) acetate.

Molecular Properties

Compound Name(4-methylidene-5-oxohexan-3-yl) acetate
PubChem CID10773468
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4-methylidene-5-oxohexan-3-yl) acetate
SMILESC=C(C(C)=O)C(CC)OC(C)=O
InChIInChI=1S/C9H14O3/c1-5-9(12-8(4)11)6(2)7(3)10/h9H,2,5H2,1,3-4H3
InChIKeyCQOWMODAEGAHEJ-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
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

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Methyl 3-acetoxy-2-methylenebutyrate
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3-Acetoxy-2-methylenehexanoic acid methyl ester
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3-Buten-2-one, 3-[(acetyloxy)methyl]-(9CI)
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Butanoic acid, 3-(acetyloxy)-2-methylene-, ethyl ester
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(4-Methyl-3-oxopent-4-enyl) prop-2-enoate
CID 102343914
(4,4-Difluoro-5-oxohexan-3-yl) 2-methylprop-2-enoate
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Ethyl 2-methylene-4-oxopentanoate
CID 643168

Frequently Asked Questions

What is the IUPAC name of (4-methylidene-5-oxohexan-3-yl) acetate?
The IUPAC name of (4-methylidene-5-oxohexan-3-yl) acetate (CID 10773468) is (4-methylidene-5-oxohexan-3-yl) acetate.
What is the SMILES notation for (4-methylidene-5-oxohexan-3-yl) acetate?
The canonical SMILES for (4-methylidene-5-oxohexan-3-yl) acetate is C=C(C(C)=O)C(CC)OC(C)=O.
What is the InChIKey of (4-methylidene-5-oxohexan-3-yl) acetate?
The InChIKey is CQOWMODAEGAHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-9(12-8(4)11)6(2)7(3)10/h9H,2,5H2,1,3-4H3.
What are the key properties of (4-methylidene-5-oxohexan-3-yl) acetate?
(4-methylidene-5-oxohexan-3-yl) acetate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylidene-5-oxohexan-3-yl) acetate is sourced from PubChem (CID 10773468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).