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

C13H24O2 — CID 156770840

IUPAC3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(C)C(C)C(C)(C)C
InChIInChI=1S/C13H24O2/c1-8-9(2)12(14)15-11(4)10(3)13(5,6)7/h10-11H,2,8H2,1,3-7H3
InChIKeyZOPSTGOLKVXSEH-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.57
Rot. Bonds4

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

3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate (PubChem CID 156770840) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate.

Molecular Properties

Compound Name3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate
PubChem CID156770840
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(C)C(C)C(C)(C)C
InChIInChI=1S/C13H24O2/c1-8-9(2)12(14)15-11(4)10(3)13(5,6)7/h10-11H,2,8H2,1,3-7H3
InChIKeyZOPSTGOLKVXSEH-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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'}

Analyze 3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,4-trimethylpentan-2-yl 2-methylidenebutanoate
CID 156770743
2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate
CID 156770773
3-methylpentan-3-yl 2-methylidenebutanoate
CID 156770759
[1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylidenebutanoate
CID 59217559
4-methylheptan-3-yl 2-methylidenebutanoate
CID 156770822
3-methylhexan-2-yl 2-methylidenebutanoate;5-methyl-2-methylideneoctanoic acid
CID 175512172
azanium [3,4-dimethyl-5-(2-methylprop-2-enoyloxy)hexan-3-yl] sulfate
CID 153465464
heptan-3-yl 2-methylidenebutanoate
CID 156770774
hydron;methyl 2-methylidenebutanoate
CID 174760127
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
2-methylbutyl 2-methylidenebutanoate
CID 57090354
[1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)octan-4-yl] 2-methylidenebutanoate
CID 59217591

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate?
The IUPAC name of 3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate (CID 156770840) is 3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate.
What is the SMILES notation for 3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate?
The canonical SMILES for 3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate is C=C(CC)C(=O)OC(C)C(C)C(C)(C)C.
What is the InChIKey of 3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate?
The InChIKey is ZOPSTGOLKVXSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-8-9(2)12(14)15-11(4)10(3)13(5,6)7/h10-11H,2,8H2,1,3-7H3.
What are the key properties of 3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate?
3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate has a molecular weight of 212.33 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate is sourced from PubChem (CID 156770840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).