tert-butyl 6-oxotetradecanoate

C18H34O3 — CID 134901927

IUPACtert-butyl 6-oxotetradecanoate
SMILESCCCCCCCCC(=O)CCCCC(=O)OC(C)(C)C
InChIInChI=1S/C18H34O3/c1-5-6-7-8-9-10-13-16(19)14-11-12-15-17(20)21-18(2,3)4/h5-15H2,1-4H3
InChIKeyAEUGZCIDOYCEAT-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.21
Rot. Bonds12

About tert-butyl 6-oxotetradecanoate

tert-butyl 6-oxotetradecanoate (PubChem CID 134901927) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is tert-butyl 6-oxotetradecanoate.

Molecular Properties

Compound Nametert-butyl 6-oxotetradecanoate
PubChem CID134901927
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Nametert-butyl 6-oxotetradecanoate
SMILESCCCCCCCCC(=O)CCCCC(=O)OC(C)(C)C
InChIInChI=1S/C18H34O3/c1-5-6-7-8-9-10-13-16(19)14-11-12-15-17(20)21-18(2,3)4/h5-15H2,1-4H3
InChIKeyAEUGZCIDOYCEAT-UHFFFAOYSA-N
XLogP5.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.21
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

tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
tert-butyl heptanoate;dimethylphosphane
CID 175245603
tert-butyl octanoate;oxalic acid
CID 175523196
tert-butyl 6-(4-pentoxybutoxy)hexanoate
CID 135210268
tert-butyl (Z)-triacont-21-enoate
CID 132563275
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl (20R)-20-acetyl-18-oxopentacosanoate
CID 158151714
ditert-butyl pentanedioate
CID 3016405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-oxotetradecanoate?
The IUPAC name of tert-butyl 6-oxotetradecanoate (CID 134901927) is tert-butyl 6-oxotetradecanoate.
What is the SMILES notation for tert-butyl 6-oxotetradecanoate?
The canonical SMILES for tert-butyl 6-oxotetradecanoate is CCCCCCCCC(=O)CCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-oxotetradecanoate?
The InChIKey is AEUGZCIDOYCEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-5-6-7-8-9-10-13-16(19)14-11-12-15-17(20)21-18(2,3)4/h5-15H2,1-4H3.
What are the key properties of tert-butyl 6-oxotetradecanoate?
tert-butyl 6-oxotetradecanoate has a molecular weight of 298.47 g/mol, XLogP of 5.21, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-oxotetradecanoate is sourced from PubChem (CID 134901927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).