tert-butyl (1S)-2-oxo-1-[(Z)-5-oxohex-2-enyl]cyclohexane-1-carboxylate

C17H26O4 — CID 177482152

IUPACtert-butyl (1S)-2-oxo-1-[(Z)-5-oxohex-2-enyl]cyclohexane-1-carboxylate
SMILESCC(=O)C/C=C\C[C@@]1(C(=O)OC(C)(C)C)CCCCC1=O
InChIInChI=1S/C17H26O4/c1-13(18)9-5-7-11-17(12-8-6-10-14(17)19)15(20)21-16(2,3)4/h5,7H,6,8-12H2,1-4H3/b7-5-/t17-/m1/s1
InChIKeyKSAWOBABXXPDGI-XTKXOIQPSA-N
MW294.39 g/mol
LogP3.38
Rot. Bonds5

About tert-butyl (1S)-2-oxo-1-[(Z)-5-oxohex-2-enyl]cyclohexane-1-carboxylate

tert-butyl (1S)-2-oxo-1-[(Z)-5-oxohex-2-enyl]cyclohexane-1-carboxylate (PubChem CID 177482152) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is tert-butyl (1S)-2-oxo-1-[(Z)-5-oxohex-2-enyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-2-oxo-1-[(Z)-5-oxohex-2-enyl]cyclohexane-1-carboxylate
PubChem CID177482152
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nametert-butyl (1S)-2-oxo-1-[(Z)-5-oxohex-2-enyl]cyclohexane-1-carboxylate
SMILESCC(=O)C/C=C\C[C@@]1(C(=O)OC(C)(C)C)CCCCC1=O
InChIInChI=1S/C17H26O4/c1-13(18)9-5-7-11-17(12-8-6-10-14(17)19)15(20)21-16(2,3)4/h5,7H,6,8-12H2,1-4H3/b7-5-/t17-/m1/s1
InChIKeyKSAWOBABXXPDGI-XTKXOIQPSA-N
XLogP3.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

tert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate
CID 102277330
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate
CID 101153657
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
CID 11459101
prop-2-enyl 2-oxo-1-pent-2-enylcyclopentane-1-carboxylate
CID 54103768
prop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 12619400
(2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one
CID 101254429
tert-butyl (1R)-2-oxo-1-(4-oxopentan-2-yl)cyclopentane-1-carboxylate
CID 11230967
but-2-enyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate
CID 139728721
tert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate
CID 153438182

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-2-oxo-1-[(Z)-5-oxohex-2-enyl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl (1S)-2-oxo-1-[(Z)-5-oxohex-2-enyl]cyclohexane-1-carboxylate (CID 177482152) is tert-butyl (1S)-2-oxo-1-[(Z)-5-oxohex-2-enyl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S)-2-oxo-1-[(Z)-5-oxohex-2-enyl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl (1S)-2-oxo-1-[(Z)-5-oxohex-2-enyl]cyclohexane-1-carboxylate is CC(=O)C/C=C\C[C@@]1(C(=O)OC(C)(C)C)CCCCC1=O.
What is the InChIKey of tert-butyl (1S)-2-oxo-1-[(Z)-5-oxohex-2-enyl]cyclohexane-1-carboxylate?
The InChIKey is KSAWOBABXXPDGI-XTKXOIQPSA-N. The full InChI is InChI=1S/C17H26O4/c1-13(18)9-5-7-11-17(12-8-6-10-14(17)19)15(20)21-16(2,3)4/h5,7H,6,8-12H2,1-4H3/b7-5-/t17-/m1/s1.
What are the key properties of tert-butyl (1S)-2-oxo-1-[(Z)-5-oxohex-2-enyl]cyclohexane-1-carboxylate?
tert-butyl (1S)-2-oxo-1-[(Z)-5-oxohex-2-enyl]cyclohexane-1-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-2-oxo-1-[(Z)-5-oxohex-2-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 177482152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).