2-methylpropyl 3-methyl-2-methylidenebutanoate

C10H18O2 — CID 139998385

IUPAC2-methylpropyl 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(C)C)C(C)C
InChIInChI=1S/C10H18O2/c1-7(2)6-12-10(11)9(5)8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyYWKPLESMMWJOCG-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.40
Rot. Bonds4

About 2-methylpropyl 3-methyl-2-methylidenebutanoate

2-methylpropyl 3-methyl-2-methylidenebutanoate (PubChem CID 139998385) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-methylpropyl 3-methyl-2-methylidenebutanoate.

Molecular Properties

Compound Name2-methylpropyl 3-methyl-2-methylidenebutanoate
PubChem CID139998385
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-methylpropyl 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(C)C)C(C)C
InChIInChI=1S/C10H18O2/c1-7(2)6-12-10(11)9(5)8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyYWKPLESMMWJOCG-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 3-methyl-2-methylidenepentanoate
CID 87812069
2-methylpropyl 3-hydroxy-2-methylidenepentanoate
CID 10012664
3-hydroxybutyl 3-methyl-2-methylidenebutanoate
CID 88815777
2-methylpropyl 4-hydroxy-2-methylidenebutanoate
CID 175422489
methyl 3-methyl-2-methylidenebutanoate
CID 534902
18-aminooctadecyl 3-methyl-2-methylidenebutanoate
CID 130298761
octyl 3-methyl-2-methylidenebutanoate
CID 139998259
bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene
CID 142644366
1-(2-methylpropoxy)ethenol
CID 23557813
[(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate
CID 163002337
2-methylpropyl acetate;hydrate
CID 86585368
CID 136863386
CID 136863386

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-methyl-2-methylidenebutanoate?
The IUPAC name of 2-methylpropyl 3-methyl-2-methylidenebutanoate (CID 139998385) is 2-methylpropyl 3-methyl-2-methylidenebutanoate.
What is the SMILES notation for 2-methylpropyl 3-methyl-2-methylidenebutanoate?
The canonical SMILES for 2-methylpropyl 3-methyl-2-methylidenebutanoate is C=C(C(=O)OCC(C)C)C(C)C.
What is the InChIKey of 2-methylpropyl 3-methyl-2-methylidenebutanoate?
The InChIKey is YWKPLESMMWJOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-7(2)6-12-10(11)9(5)8(3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-methylpropyl 3-methyl-2-methylidenebutanoate?
2-methylpropyl 3-methyl-2-methylidenebutanoate has a molecular weight of 170.25 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 139998385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).