tert-butyl 2-tert-butyl-4-methylpent-3-enoate

C14H26O2 — CID 88849683

IUPACtert-butyl 2-tert-butyl-4-methylpent-3-enoate
SMILESCC(C)=CC(C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H26O2/c1-10(2)9-11(13(3,4)5)12(15)16-14(6,7)8/h9,11H,1-8H3
InChIKeyJLZDEUCNXDHURE-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.96
Rot. Bonds2

About tert-butyl 2-tert-butyl-4-methylpent-3-enoate

tert-butyl 2-tert-butyl-4-methylpent-3-enoate (PubChem CID 88849683) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is tert-butyl 2-tert-butyl-4-methylpent-3-enoate.

Molecular Properties

Compound Nametert-butyl 2-tert-butyl-4-methylpent-3-enoate
PubChem CID88849683
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nametert-butyl 2-tert-butyl-4-methylpent-3-enoate
SMILESCC(C)=CC(C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H26O2/c1-10(2)9-11(13(3,4)5)12(15)16-14(6,7)8/h9,11H,1-8H3
InChIKeyJLZDEUCNXDHURE-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enoyloxyethyl 2-tert-butyl-4-methylpent-3-enoate
CID 89020889
4-[2-(2-tert-butyl-4-methylpent-3-enoyl)oxyethoxy]-4-oxobutanoic acid
CID 88908690
tert-butyl (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride
CID 56776989
tert-butyl 2-bromo-3,3-dimethylbutanoate
CID 22003546
tert-butyl (2S)-2-methyl-3-oxopropanoate
CID 58446027
tert-butyl (2S)-2-[formyl(hydroxy)amino]propanoate
CID 88706871
tert-butyl (2S)-2-formamido-3,3-dimethylbutanoate;ethane
CID 143783019
tert-butyl 2-(hydroxyamino)-3-oxobutanoate
CID 141069698
tert-butyl (2R)-2-hydroxy-4-oxopentanoate
CID 122681724
ditert-butyl 2-acetamidopropanedioate
CID 11065617
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butyl-4-methylpent-3-enoate?
The IUPAC name of tert-butyl 2-tert-butyl-4-methylpent-3-enoate (CID 88849683) is tert-butyl 2-tert-butyl-4-methylpent-3-enoate.
What is the SMILES notation for tert-butyl 2-tert-butyl-4-methylpent-3-enoate?
The canonical SMILES for tert-butyl 2-tert-butyl-4-methylpent-3-enoate is CC(C)=CC(C(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-tert-butyl-4-methylpent-3-enoate?
The InChIKey is JLZDEUCNXDHURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-10(2)9-11(13(3,4)5)12(15)16-14(6,7)8/h9,11H,1-8H3.
What are the key properties of tert-butyl 2-tert-butyl-4-methylpent-3-enoate?
tert-butyl 2-tert-butyl-4-methylpent-3-enoate has a molecular weight of 226.36 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butyl-4-methylpent-3-enoate is sourced from PubChem (CID 88849683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).