tert-butyl 4-benzyl-5-oxooxepane-4-carboxylate

C18H24O4 — CID 134942074

IUPACtert-butyl 4-benzyl-5-oxooxepane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2ccccc2)CCOCCC1=O
InChIInChI=1S/C18H24O4/c1-17(2,3)22-16(20)18(10-12-21-11-9-15(18)19)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3
InChIKeyWXBXHYIUUDBLQD-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl 4-benzyl-5-oxooxepane-4-carboxylate

tert-butyl 4-benzyl-5-oxooxepane-4-carboxylate (PubChem CID 134942074) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 4-benzyl-5-oxooxepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzyl-5-oxooxepane-4-carboxylate
PubChem CID134942074
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Nametert-butyl 4-benzyl-5-oxooxepane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2ccccc2)CCOCCC1=O
InChIInChI=1S/C18H24O4/c1-17(2,3)22-16(20)18(10-12-21-11-9-15(18)19)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3
InChIKeyWXBXHYIUUDBLQD-UHFFFAOYSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl alpha-benzylacetoacetate
CID 246929
Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
Ethyl 2,2-dibenzyl-3-oxobutanoate
CID 521112
Ethyl 3-oxo-5-phenylpentanoate
CID 61162
2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
Ethyl 1-benzyl-2-oxocycloheptane-1-carboxylate
CID 264854
(2,2-Dimethyl-4-phenyl-tetrahydro-pyran-4-yl)-acetic acid ethyl ester
CID 2865029
Methyl 4-benzyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate
CID 49837733
Ethyl 3-oxo-2-(2-phenylethyl)butanoate
CID 219459
2(3H)-Furanone, dihydro-3-acetyl-3-benzyl-5-(2-propynyloxymethyl)-
CID 35773
Methyl 3-benzyl-2,2-dimethyl-5-oxooxolane-3-carboxylate
CID 49837732
Diethyl 2-benzyl-3-oxobutanedioate
CID 261096

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzyl-5-oxooxepane-4-carboxylate?
The IUPAC name of tert-butyl 4-benzyl-5-oxooxepane-4-carboxylate (CID 134942074) is tert-butyl 4-benzyl-5-oxooxepane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-benzyl-5-oxooxepane-4-carboxylate?
The canonical SMILES for tert-butyl 4-benzyl-5-oxooxepane-4-carboxylate is CC(C)(C)OC(=O)C1(Cc2ccccc2)CCOCCC1=O.
What is the InChIKey of tert-butyl 4-benzyl-5-oxooxepane-4-carboxylate?
The InChIKey is WXBXHYIUUDBLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-17(2,3)22-16(20)18(10-12-21-11-9-15(18)19)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3.
What are the key properties of tert-butyl 4-benzyl-5-oxooxepane-4-carboxylate?
tert-butyl 4-benzyl-5-oxooxepane-4-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzyl-5-oxooxepane-4-carboxylate is sourced from PubChem (CID 134942074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).