2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate

C13H24O2 — CID 156770773

IUPAC2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(C)(C(C)C)C(C)C
InChIInChI=1S/C13H24O2/c1-8-11(6)12(14)15-13(7,9(2)3)10(4)5/h9-10H,6,8H2,1-5,7H3
InChIKeyIVLDNKILHCIBOC-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.57
Rot. Bonds5

About 2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate

2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate (PubChem CID 156770773) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate.

Molecular Properties

Compound Name2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate
PubChem CID156770773
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(C)(C(C)C)C(C)C
InChIInChI=1S/C13H24O2/c1-8-11(6)12(14)15-13(7,9(2)3)10(4)5/h9-10H,6,8H2,1-5,7H3
InChIKeyIVLDNKILHCIBOC-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.57
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

3-methylpentan-3-yl 2-methylidenebutanoate
CID 156770759
2,3,4-trimethylpentan-2-yl 2-methylidenebutanoate
CID 156770743
3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate
CID 156770840
[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate
CID 59217566
3-methylpentan-3-yl 2-(hydroxymethyl)prop-2-enoate
CID 102381313
hydron;methyl 2-methylidenebutanoate
CID 174760127
azane;2,3,4-trimethylpentan-3-yl acetate
CID 87190054
2-methylbutyl 2-methylidenebutanoate
CID 57090354
3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate
CID 130227839
tert-butyl 2-(bromomethyl)prop-2-enoate
CID 10955115
chloromethane;methylamino 2-methylidenebutanoate
CID 159451589
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate?
The IUPAC name of 2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate (CID 156770773) is 2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate.
What is the SMILES notation for 2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate?
The canonical SMILES for 2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate is C=C(CC)C(=O)OC(C)(C(C)C)C(C)C.
What is the InChIKey of 2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate?
The InChIKey is IVLDNKILHCIBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-8-11(6)12(14)15-13(7,9(2)3)10(4)5/h9-10H,6,8H2,1-5,7H3.
What are the key properties of 2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate?
2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate has a molecular weight of 212.33 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate is sourced from PubChem (CID 156770773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).