tert-butyl 4-methylpent-3-enoate

C10H18O2 — CID 71382991

IUPACtert-butyl 4-methylpent-3-enoate
SMILESCC(C)=CCC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O2/c1-8(2)6-7-9(11)12-10(3,4)5/h6H,7H2,1-5H3
InChIKeyPRGPCGGCFOOXPE-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.68
Rot. Bonds2

About tert-butyl 4-methylpent-3-enoate

tert-butyl 4-methylpent-3-enoate (PubChem CID 71382991) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is tert-butyl 4-methylpent-3-enoate.

Molecular Properties

Compound Nametert-butyl 4-methylpent-3-enoate
PubChem CID71382991
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nametert-butyl 4-methylpent-3-enoate
SMILESCC(C)=CCC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O2/c1-8(2)6-7-9(11)12-10(3,4)5/h6H,7H2,1-5H3
InChIKeyPRGPCGGCFOOXPE-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 4-methylpent-3-enoate 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

tert-butyl (E)-5-oxohex-3-enoate
CID 102126041
CID 87586544
CID 87586544
tert-butyl 3-(3-methylbut-2-enylamino)propanoate
CID 106547231
tert-butyl hex-3-enoate
CID 147801366
tert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate
CID 11172839
methyl 6-methyl-3-oxohept-5-enoate
CID 10749667
tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate
CID 57288346
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid
CID 91464497
ditert-butyl pentanedioate
CID 3016405
tert-butyl propanoate;hydrobromide
CID 172778720
tert-butyl (Z)-7-iodo-6-methyl-3-oxohept-6-enoate
CID 162415778

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylpent-3-enoate?
The IUPAC name of tert-butyl 4-methylpent-3-enoate (CID 71382991) is tert-butyl 4-methylpent-3-enoate.
What is the SMILES notation for tert-butyl 4-methylpent-3-enoate?
The canonical SMILES for tert-butyl 4-methylpent-3-enoate is CC(C)=CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-methylpent-3-enoate?
The InChIKey is PRGPCGGCFOOXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(2)6-7-9(11)12-10(3,4)5/h6H,7H2,1-5H3.
What are the key properties of tert-butyl 4-methylpent-3-enoate?
tert-butyl 4-methylpent-3-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylpent-3-enoate is sourced from PubChem (CID 71382991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).