4-methylhex-4-enyl 3-oxobutanoate

C11H18O3 — CID 141218480

IUPAC4-methylhex-4-enyl 3-oxobutanoate
SMILESCC=C(C)CCCOC(=O)CC(C)=O
InChIInChI=1S/C11H18O3/c1-4-9(2)6-5-7-14-11(13)8-10(3)12/h4H,5-8H2,1-3H3
InChIKeyMCQAHGPHVUPHGM-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.26
Rot. Bonds6

About 4-methylhex-4-enyl 3-oxobutanoate

4-methylhex-4-enyl 3-oxobutanoate (PubChem CID 141218480) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4-methylhex-4-enyl 3-oxobutanoate.

Molecular Properties

Compound Name4-methylhex-4-enyl 3-oxobutanoate
PubChem CID141218480
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4-methylhex-4-enyl 3-oxobutanoate
SMILESCC=C(C)CCCOC(=O)CC(C)=O
InChIInChI=1S/C11H18O3/c1-4-9(2)6-5-7-14-11(13)8-10(3)12/h4H,5-8H2,1-3H3
InChIKeyMCQAHGPHVUPHGM-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
pent-3-enyl 3-oxobutanoate
CID 54469402
3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate
CID 21253649
3-chloropropyl 3-oxobutanoate
CID 10511540
tris(butyl 3-oxobutanoate);iron(3+)
CID 175088782
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
butyl 3-oxobutanoate;ethyl 3-oxobutanoate
CID 146405980
CID 157257666
CID 157257666
[(Z)-non-7-enyl] (E)-6-methyloct-6-enoate
CID 163319800
3-oxopent-4-enyl 3-oxobutanoate
CID 151844428

Frequently Asked Questions

What is the IUPAC name of 4-methylhex-4-enyl 3-oxobutanoate?
The IUPAC name of 4-methylhex-4-enyl 3-oxobutanoate (CID 141218480) is 4-methylhex-4-enyl 3-oxobutanoate.
What is the SMILES notation for 4-methylhex-4-enyl 3-oxobutanoate?
The canonical SMILES for 4-methylhex-4-enyl 3-oxobutanoate is CC=C(C)CCCOC(=O)CC(C)=O.
What is the InChIKey of 4-methylhex-4-enyl 3-oxobutanoate?
The InChIKey is MCQAHGPHVUPHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-9(2)6-5-7-14-11(13)8-10(3)12/h4H,5-8H2,1-3H3.
What are the key properties of 4-methylhex-4-enyl 3-oxobutanoate?
4-methylhex-4-enyl 3-oxobutanoate has a molecular weight of 198.26 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhex-4-enyl 3-oxobutanoate is sourced from PubChem (CID 141218480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).