tert-butyl 5-(2-oxocyclododecyl)pentanoate

C21H38O3 — CID 15182772

IUPACtert-butyl 5-(2-oxocyclododecyl)pentanoate
SMILESCC(C)(C)OC(=O)CCCCC1CCCCCCCCCCC1=O
InChIInChI=1S/C21H38O3/c1-21(2,3)24-20(23)17-13-12-15-18-14-10-8-6-4-5-7-9-11-16-19(18)22/h18H,4-17H2,1-3H3
InChIKeyPUVOICOMJOKGNL-UHFFFAOYSA-N
MW338.53 g/mol
LogP5.99
Rot. Bonds5

About tert-butyl 5-(2-oxocyclododecyl)pentanoate

tert-butyl 5-(2-oxocyclododecyl)pentanoate (PubChem CID 15182772) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is tert-butyl 5-(2-oxocyclododecyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 5-(2-oxocyclododecyl)pentanoate
PubChem CID15182772
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Nametert-butyl 5-(2-oxocyclododecyl)pentanoate
SMILESCC(C)(C)OC(=O)CCCCC1CCCCCCCCCCC1=O
InChIInChI=1S/C21H38O3/c1-21(2,3)24-20(23)17-13-12-15-18-14-10-8-6-4-5-7-9-11-16-19(18)22/h18H,4-17H2,1-3H3
InChIKeyPUVOICOMJOKGNL-UHFFFAOYSA-N
XLogP5.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-nonylcyclododecan-1-one
CID 14296722
4-(2-oxocyclohexyl)butanoic acid
CID 10559385
2-(4-bromobutyl)cyclohexan-1-one
CID 12628235
(2R)-2-pentylcyclohexan-1-one
CID 86310435
6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate
CID 59519855
3-(2-oxocyclohexyl)propyl acetate
CID 12573722
3-[(1R)-2-oxocyclododecyl]propanoic acid
CID 7018981
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1S)-2-oxocyclohexyl]butanoate
CID 146433223
3-(2-oxocyclododecyl)propanoyl chloride
CID 54316934
formic acid;2-pentylcyclohexan-1-one
CID 174877274
2-(3-oxoheptyl)cyclohexan-1-one
CID 71341464
tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 140917501

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-oxocyclododecyl)pentanoate?
The IUPAC name of tert-butyl 5-(2-oxocyclododecyl)pentanoate (CID 15182772) is tert-butyl 5-(2-oxocyclododecyl)pentanoate.
What is the SMILES notation for tert-butyl 5-(2-oxocyclododecyl)pentanoate?
The canonical SMILES for tert-butyl 5-(2-oxocyclododecyl)pentanoate is CC(C)(C)OC(=O)CCCCC1CCCCCCCCCCC1=O.
What is the InChIKey of tert-butyl 5-(2-oxocyclododecyl)pentanoate?
The InChIKey is PUVOICOMJOKGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-21(2,3)24-20(23)17-13-12-15-18-14-10-8-6-4-5-7-9-11-16-19(18)22/h18H,4-17H2,1-3H3.
What are the key properties of tert-butyl 5-(2-oxocyclododecyl)pentanoate?
tert-butyl 5-(2-oxocyclododecyl)pentanoate has a molecular weight of 338.53 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-oxocyclododecyl)pentanoate is sourced from PubChem (CID 15182772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).