tert-butyl 2-(2-methylpropanoyl)hept-6-enoate

C15H26O3 — CID 88565575

IUPACtert-butyl 2-(2-methylpropanoyl)hept-6-enoate
SMILESC=CCCCC(C(=O)OC(C)(C)C)C(=O)C(C)C
InChIInChI=1S/C15H26O3/c1-7-8-9-10-12(13(16)11(2)3)14(17)18-15(4,5)6/h7,11-12H,1,8-10H2,2-6H3
InChIKeyDCDCASHJEQJPRY-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.53
Rot. Bonds7

About tert-butyl 2-(2-methylpropanoyl)hept-6-enoate

tert-butyl 2-(2-methylpropanoyl)hept-6-enoate (PubChem CID 88565575) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is tert-butyl 2-(2-methylpropanoyl)hept-6-enoate.

Molecular Properties

Compound Nametert-butyl 2-(2-methylpropanoyl)hept-6-enoate
PubChem CID88565575
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nametert-butyl 2-(2-methylpropanoyl)hept-6-enoate
SMILESC=CCCCC(C(=O)OC(C)(C)C)C(=O)C(C)C
InChIInChI=1S/C15H26O3/c1-7-8-9-10-12(13(16)11(2)3)14(17)18-15(4,5)6/h7,11-12H,1,8-10H2,2-6H3
InChIKeyDCDCASHJEQJPRY-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-methyl-3-oxohept-6-enoate
CID 10954205
6-Heptenoic acid, 3-oxo-, 1,1-dimethylethyl ester
CID 10774338
Methyl 2-methyl-3-oxohept-6-enoate
CID 11147973
Methyl 4-methyl-3-oxohept-6-enoate
CID 14289171
Ethyl 2-acetyl-5-hexenoate
CID 5214007
Methyl 2-acetyl-6-heptenoate
CID 10487736
Methyl 2-acetyl-5-methylhex-5-enoate
CID 13346579
Ethyl 2-acetyl-2-pent-4-enylhept-6-enoate
CID 86194453
Tert-butyl 3-oxooct-7-enoate
CID 10656175
Ethyl 2-acetyl-3-ethenyldecanoate
CID 10912538
Cyclohexanecarboxylic acid, 2-oxo-3-(2-propenyl)-, ethyl ester
CID 11413164
Tert-butyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 13197738

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methylpropanoyl)hept-6-enoate?
The IUPAC name of tert-butyl 2-(2-methylpropanoyl)hept-6-enoate (CID 88565575) is tert-butyl 2-(2-methylpropanoyl)hept-6-enoate.
What is the SMILES notation for tert-butyl 2-(2-methylpropanoyl)hept-6-enoate?
The canonical SMILES for tert-butyl 2-(2-methylpropanoyl)hept-6-enoate is C=CCCCC(C(=O)OC(C)(C)C)C(=O)C(C)C.
What is the InChIKey of tert-butyl 2-(2-methylpropanoyl)hept-6-enoate?
The InChIKey is DCDCASHJEQJPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-7-8-9-10-12(13(16)11(2)3)14(17)18-15(4,5)6/h7,11-12H,1,8-10H2,2-6H3.
What are the key properties of tert-butyl 2-(2-methylpropanoyl)hept-6-enoate?
tert-butyl 2-(2-methylpropanoyl)hept-6-enoate has a molecular weight of 254.37 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methylpropanoyl)hept-6-enoate is sourced from PubChem (CID 88565575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).