4-(2-methylidene-3-oxobutoxy)butan-2-yl acetate

C11H18O4 — CID 123495596

IUPAC4-(2-methylidene-3-oxobutoxy)butan-2-yl acetate
SMILESC=C(COCCC(C)OC(C)=O)C(C)=O
InChIInChI=1S/C11H18O4/c1-8(10(3)12)7-14-6-5-9(2)15-11(4)13/h9H,1,5-7H2,2-4H3
InChIKeyZRWIAIUKRCJABX-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.49
Rot. Bonds7

About 4-(2-methylidene-3-oxobutoxy)butan-2-yl acetate

4-(2-methylidene-3-oxobutoxy)butan-2-yl acetate (PubChem CID 123495596) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-(2-methylidene-3-oxobutoxy)butan-2-yl acetate.

Molecular Properties

Compound Name4-(2-methylidene-3-oxobutoxy)butan-2-yl acetate
PubChem CID123495596
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name4-(2-methylidene-3-oxobutoxy)butan-2-yl acetate
SMILESC=C(COCCC(C)OC(C)=O)C(C)=O
InChIInChI=1S/C11H18O4/c1-8(10(3)12)7-14-6-5-9(2)15-11(4)13/h9H,1,5-7H2,2-4H3
InChIKeyZRWIAIUKRCJABX-UHFFFAOYSA-N
XLogP1.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-prop-2-enoxybutan-2-yl acetate
CID 174472917
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
azane;pentan-2-yl acetate
CID 174372937
[(2R)-6-bromohexan-2-yl] acetate
CID 12619445
[(2S)-1-bromopropan-2-yl] acetate
CID 13129281
4-acetyloxypentanoic acid
CID 14737198
[(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate
CID 11769646
(8-methyl-7-oxonon-8-en-2-yl) acetate
CID 118877704
1-(2-acetyloxypropyldiazenyl)propan-2-yl acetate
CID 22363633
6-hydroxyhexan-2-yl acetate
CID 15812148
hexan-2-yl acetate;methane
CID 159910641
5-hydroxyheptan-2-yl acetate
CID 22892695

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylidene-3-oxobutoxy)butan-2-yl acetate?
The IUPAC name of 4-(2-methylidene-3-oxobutoxy)butan-2-yl acetate (CID 123495596) is 4-(2-methylidene-3-oxobutoxy)butan-2-yl acetate.
What is the SMILES notation for 4-(2-methylidene-3-oxobutoxy)butan-2-yl acetate?
The canonical SMILES for 4-(2-methylidene-3-oxobutoxy)butan-2-yl acetate is C=C(COCCC(C)OC(C)=O)C(C)=O.
What is the InChIKey of 4-(2-methylidene-3-oxobutoxy)butan-2-yl acetate?
The InChIKey is ZRWIAIUKRCJABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-8(10(3)12)7-14-6-5-9(2)15-11(4)13/h9H,1,5-7H2,2-4H3.
What are the key properties of 4-(2-methylidene-3-oxobutoxy)butan-2-yl acetate?
4-(2-methylidene-3-oxobutoxy)butan-2-yl acetate has a molecular weight of 214.26 g/mol, XLogP of 1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylidene-3-oxobutoxy)butan-2-yl acetate is sourced from PubChem (CID 123495596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).