tert-butyl (Z)-2-acetyl-2-acetyloxyhex-4-enoate

C14H22O5 — CID 12157642

IUPACtert-butyl (Z)-2-acetyl-2-acetyloxyhex-4-enoate
SMILESC/C=C\CC(C(=O)C)(C(=O)OC(C)(C)C)OC(=O)C
InChIInChI=1S/C14H22O5/c1-7-8-9-14(10(2)15,18-11(3)16)12(17)19-13(4,5)6/h7-8H,9H2,1-6H3/b8-7-
InChIKeyNEZFXKPVENSNGR-FPLPWBNLSA-N
MW270.32 g/mol
LogP2.10
Rot. Bonds8

About tert-butyl (Z)-2-acetyl-2-acetyloxyhex-4-enoate

tert-butyl (Z)-2-acetyl-2-acetyloxyhex-4-enoate (PubChem CID 12157642) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is tert-butyl (Z)-2-acetyl-2-acetyloxyhex-4-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-2-acetyl-2-acetyloxyhex-4-enoate
PubChem CID12157642
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nametert-butyl (Z)-2-acetyl-2-acetyloxyhex-4-enoate
SMILESC/C=C\CC(C(=O)C)(C(=O)OC(C)(C)C)OC(=O)C
InChIInChI=1S/C14H22O5/c1-7-8-9-14(10(2)15,18-11(3)16)12(17)19-13(4,5)6/h7-8H,9H2,1-6H3/b8-7-
InChIKeyNEZFXKPVENSNGR-FPLPWBNLSA-N
XLogP2.10
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity389

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-ethyl-2-methoxy-3-oxopent-4-enoate
CID 146164309
Z-2-Acetoxy-2-acetyl-5,9-dimethyl-deca-4,8-dienoic acid, tert-butyl ester
CID 12046018
(4E)-2-acetoxy-2-acetyl-5,9-dimehtyl-deca-4,8-dienoic-acid-tert-butylester
CID 12157643
tert-butyl (4E)-2-acetyl-2-acetyloxy-5,9-dimethyl-3-oxodeca-4,8-dienoate
CID 22559397
methyl (2S)-2-acetyl-2-hydroxyhex-4-enoate
CID 53999646
methyl (E,2S)-2-acetyl-2-hydroxyhex-4-enoate
CID 58630831
Tert-butyl 2-acetyl-2-acetyloxy-5,9-dimethyldeca-4,8-dienoate
CID 85433171
Tert-butyl-2-acetoxy-2-acetyl-4-hexenoate
CID 85435798
(4Z)-2-acetyl-2-acetyloxy-5,9-dimethyldeca-4,8-dienoic acid
CID 87733206
[(5Z)-3-acetyl-6,10-dimethyl-2-oxoundeca-5,9-dien-3-yl] acetate
CID 89186954
Ethyl 6-acetyl-2,5-dihydropyran-6-carboxylate
CID 89692977
Tert-butyl 2-acetyl-2-acetyloxy-5,9-dimethyl-3-oxodeca-4,8-dienoate
CID 91282357

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-2-acetyl-2-acetyloxyhex-4-enoate?
The IUPAC name of tert-butyl (Z)-2-acetyl-2-acetyloxyhex-4-enoate (CID 12157642) is tert-butyl (Z)-2-acetyl-2-acetyloxyhex-4-enoate.
What is the SMILES notation for tert-butyl (Z)-2-acetyl-2-acetyloxyhex-4-enoate?
The canonical SMILES for tert-butyl (Z)-2-acetyl-2-acetyloxyhex-4-enoate is C/C=C\CC(C(=O)C)(C(=O)OC(C)(C)C)OC(=O)C.
What is the InChIKey of tert-butyl (Z)-2-acetyl-2-acetyloxyhex-4-enoate?
The InChIKey is NEZFXKPVENSNGR-FPLPWBNLSA-N. The full InChI is InChI=1S/C14H22O5/c1-7-8-9-14(10(2)15,18-11(3)16)12(17)19-13(4,5)6/h7-8H,9H2,1-6H3/b8-7-.
What are the key properties of tert-butyl (Z)-2-acetyl-2-acetyloxyhex-4-enoate?
tert-butyl (Z)-2-acetyl-2-acetyloxyhex-4-enoate has a molecular weight of 270.32 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-2-acetyl-2-acetyloxyhex-4-enoate is sourced from PubChem (CID 12157642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).