tert-butyl 2-acetyl-2-methyl-7-(2-methylprop-2-enoyloxy)heptanoate

C18H30O5 — CID 58836413

IUPACtert-butyl 2-acetyl-2-methyl-7-(2-methylprop-2-enoyloxy)heptanoate
SMILESC=C(C)C(=O)OCCCCCC(C)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H30O5/c1-13(2)15(20)22-12-10-8-9-11-18(7,14(3)19)16(21)23-17(4,5)6/h1,8-12H2,2-7H3
InChIKeyBEJHWUNQAWBSAO-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.60
Rot. Bonds9

About tert-butyl 2-acetyl-2-methyl-7-(2-methylprop-2-enoyloxy)heptanoate

tert-butyl 2-acetyl-2-methyl-7-(2-methylprop-2-enoyloxy)heptanoate (PubChem CID 58836413) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is tert-butyl 2-acetyl-2-methyl-7-(2-methylprop-2-enoyloxy)heptanoate.

Molecular Properties

Compound Nametert-butyl 2-acetyl-2-methyl-7-(2-methylprop-2-enoyloxy)heptanoate
PubChem CID58836413
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Nametert-butyl 2-acetyl-2-methyl-7-(2-methylprop-2-enoyloxy)heptanoate
SMILESC=C(C)C(=O)OCCCCCC(C)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H30O5/c1-13(2)15(20)22-12-10-8-9-11-18(7,14(3)19)16(21)23-17(4,5)6/h1,8-12H2,2-7H3
InChIKeyBEJHWUNQAWBSAO-UHFFFAOYSA-N
XLogP3.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

23,23-dimethyltetracosyl 2-methylprop-2-enoate
CID 178182049
14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate
CID 166506035
5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate
CID 167430528
8,8-dimethyldecyl 2-methylprop-2-enoate
CID 58241592
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate
CID 59782884
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
octatetracontyl 2-methylprop-2-enoate
CID 141233444
10-(3-methylbuta-1,3-dien-2-yloxy)decyl 2-methylprop-2-enoate
CID 176866150
7-methoxyheptyl 2-methylprop-2-enoate
CID 58788817
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyl-2-methyl-7-(2-methylprop-2-enoyloxy)heptanoate?
The IUPAC name of tert-butyl 2-acetyl-2-methyl-7-(2-methylprop-2-enoyloxy)heptanoate (CID 58836413) is tert-butyl 2-acetyl-2-methyl-7-(2-methylprop-2-enoyloxy)heptanoate.
What is the SMILES notation for tert-butyl 2-acetyl-2-methyl-7-(2-methylprop-2-enoyloxy)heptanoate?
The canonical SMILES for tert-butyl 2-acetyl-2-methyl-7-(2-methylprop-2-enoyloxy)heptanoate is C=C(C)C(=O)OCCCCCC(C)(C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetyl-2-methyl-7-(2-methylprop-2-enoyloxy)heptanoate?
The InChIKey is BEJHWUNQAWBSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-13(2)15(20)22-12-10-8-9-11-18(7,14(3)19)16(21)23-17(4,5)6/h1,8-12H2,2-7H3.
What are the key properties of tert-butyl 2-acetyl-2-methyl-7-(2-methylprop-2-enoyloxy)heptanoate?
tert-butyl 2-acetyl-2-methyl-7-(2-methylprop-2-enoyloxy)heptanoate has a molecular weight of 326.43 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyl-2-methyl-7-(2-methylprop-2-enoyloxy)heptanoate is sourced from PubChem (CID 58836413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).