tert-butyl 2-ethylhex-4-enoate

C12H22O2 — CID 141287366

IUPACtert-butyl 2-ethylhex-4-enoate
SMILESCC=CCC(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O2/c1-6-8-9-10(7-2)11(13)14-12(3,4)5/h6,8,10H,7,9H2,1-5H3
InChIKeyHZKLFMJZOVEVAA-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds4

About tert-butyl 2-ethylhex-4-enoate

tert-butyl 2-ethylhex-4-enoate (PubChem CID 141287366) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is tert-butyl 2-ethylhex-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-ethylhex-4-enoate
PubChem CID141287366
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nametert-butyl 2-ethylhex-4-enoate
SMILESCC=CCC(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O2/c1-6-8-9-10(7-2)11(13)14-12(3,4)5/h6,8,10H,7,9H2,1-5H3
InChIKeyHZKLFMJZOVEVAA-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
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

tert-butyl 2-ethylnon-7-enoate
CID 141062972
tert-butyl (2S)-2-(aminomethyl)butanoate
CID 129371399
tert-butyl 2-(hydroxymethyl)butanoate
CID 87790819
(E,2R)-2-ethylhex-4-enoic acid
CID 11579146
tert-butyl 2-propylnon-7-enoate
CID 175432336
tert-butyl 2-butylnon-7-enoate
CID 175548594
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
tert-butyl (2R)-2-aminobutanoate
CID 13283520
2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
CID 175591882
(2R)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 86635226
tert-butyl N-amino-N-[(E)-but-2-enyl]carbamate
CID 131234947
tert-butyl N-(1-oxohex-4-en-2-yl)carbamate
CID 71437064

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethylhex-4-enoate?
The IUPAC name of tert-butyl 2-ethylhex-4-enoate (CID 141287366) is tert-butyl 2-ethylhex-4-enoate.
What is the SMILES notation for tert-butyl 2-ethylhex-4-enoate?
The canonical SMILES for tert-butyl 2-ethylhex-4-enoate is CC=CCC(CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethylhex-4-enoate?
The InChIKey is HZKLFMJZOVEVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-8-9-10(7-2)11(13)14-12(3,4)5/h6,8,10H,7,9H2,1-5H3.
What are the key properties of tert-butyl 2-ethylhex-4-enoate?
tert-butyl 2-ethylhex-4-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethylhex-4-enoate is sourced from PubChem (CID 141287366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).