methyl 4-but-3-en-2-yloxy-3-methylbutanoate

C10H18O3 — CID 89035754

IUPACmethyl 4-but-3-en-2-yloxy-3-methylbutanoate
SMILESC=CC(C)OCC(C)CC(=O)OC
InChIInChI=1S/C10H18O3/c1-5-9(3)13-7-8(2)6-10(11)12-4/h5,8-9H,1,6-7H2,2-4H3
InChIKeyJLQDJWVOJOVFMI-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.78
Rot. Bonds6

About methyl 4-but-3-en-2-yloxy-3-methylbutanoate

methyl 4-but-3-en-2-yloxy-3-methylbutanoate (PubChem CID 89035754) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl 4-but-3-en-2-yloxy-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-but-3-en-2-yloxy-3-methylbutanoate
PubChem CID89035754
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl 4-but-3-en-2-yloxy-3-methylbutanoate
SMILESC=CC(C)OCC(C)CC(=O)OC
InChIInChI=1S/C10H18O3/c1-5-9(3)13-7-8(2)6-10(11)12-4/h5,8-9H,1,6-7H2,2-4H3
InChIKeyJLQDJWVOJOVFMI-UHFFFAOYSA-N
XLogP1.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methylhept-6-enoate
CID 19865945
methyl 3-methyltetradec-13-enoate
CID 22752955
methyl (3R)-3-methyltridec-12-enoate
CID 52912715
methyl 3-methyl-6-oxohexanoate
CID 11194469
(4-methoxy-2-methyl-4-oxobutyl) sulfite
CID 174272202
methyl 3-methyl-5-oxohexanoate
CID 13198405
methyl 4-iodo-3-methylbutanoate
CID 59650925
methyl 5-iodo-3-methylpentanoate
CID 19767765
methyl (3S)-5-chloro-3-methyl-5-oxopentanoate
CID 86665257
dimethyl 3-(methoxymethyl)pentanedioate
CID 141473714
methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutanoate
CID 11817464
methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate
CID 53471938

Frequently Asked Questions

What is the IUPAC name of methyl 4-but-3-en-2-yloxy-3-methylbutanoate?
The IUPAC name of methyl 4-but-3-en-2-yloxy-3-methylbutanoate (CID 89035754) is methyl 4-but-3-en-2-yloxy-3-methylbutanoate.
What is the SMILES notation for methyl 4-but-3-en-2-yloxy-3-methylbutanoate?
The canonical SMILES for methyl 4-but-3-en-2-yloxy-3-methylbutanoate is C=CC(C)OCC(C)CC(=O)OC.
What is the InChIKey of methyl 4-but-3-en-2-yloxy-3-methylbutanoate?
The InChIKey is JLQDJWVOJOVFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-9(3)13-7-8(2)6-10(11)12-4/h5,8-9H,1,6-7H2,2-4H3.
What are the key properties of methyl 4-but-3-en-2-yloxy-3-methylbutanoate?
methyl 4-but-3-en-2-yloxy-3-methylbutanoate has a molecular weight of 186.25 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-but-3-en-2-yloxy-3-methylbutanoate is sourced from PubChem (CID 89035754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).