tetradecyl 3-oxobutanoate

C18H34O3 — CID 3018053

IUPACtetradecyl 3-oxobutanoate
SMILESCCCCCCCCCCCCCCOC(=O)CC(C)=O
InChIInChI=1S/C18H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-18(20)16-17(2)19/h3-16H2,1-2H3
InChIKeyFUCMCKCYPNPVSS-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.21
Rot. Bonds15

About tetradecyl 3-oxobutanoate

tetradecyl 3-oxobutanoate (PubChem CID 3018053) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is tetradecyl 3-oxobutanoate.

Molecular Properties

Compound Nametetradecyl 3-oxobutanoate
PubChem CID3018053
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Nametetradecyl 3-oxobutanoate
SMILESCCCCCCCCCCCCCCOC(=O)CC(C)=O
InChIInChI=1S/C18H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-18(20)16-17(2)19/h3-16H2,1-2H3
InChIKeyFUCMCKCYPNPVSS-UHFFFAOYSA-N
XLogP5.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
CID 157257666
CID 157257666
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
[(Z)-octadec-9-enyl] 3-oxobutanoate
CID 87266849
dioctyl propanedioate;titanium
CID 174779164
butyl 3-oxobutanoate;ethyl 3-oxobutanoate
CID 146405980
octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)
CID 172780925
alumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)
CID 173292862
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141

Frequently Asked Questions

What is the IUPAC name of tetradecyl 3-oxobutanoate?
The IUPAC name of tetradecyl 3-oxobutanoate (CID 3018053) is tetradecyl 3-oxobutanoate.
What is the SMILES notation for tetradecyl 3-oxobutanoate?
The canonical SMILES for tetradecyl 3-oxobutanoate is CCCCCCCCCCCCCCOC(=O)CC(C)=O.
What is the InChIKey of tetradecyl 3-oxobutanoate?
The InChIKey is FUCMCKCYPNPVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-18(20)16-17(2)19/h3-16H2,1-2H3.
What are the key properties of tetradecyl 3-oxobutanoate?
tetradecyl 3-oxobutanoate has a molecular weight of 298.47 g/mol, XLogP of 5.21, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3-oxobutanoate is sourced from PubChem (CID 3018053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).