13-acetyloxytridecanoic acid

C15H28O4 — CID 10084643

IUPAC13-acetyloxytridecanoic acid
SMILESCC(=O)OCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C15H28O4/c1-14(16)19-13-11-9-7-5-3-2-4-6-8-10-12-15(17)18/h2-13H2,1H3,(H,17,18)
InChIKeyHMAIEFWPCZQQIN-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.93
Rot. Bonds13

About 13-acetyloxytridecanoic acid

13-acetyloxytridecanoic acid (PubChem CID 10084643) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 13-acetyloxytridecanoic acid.

Molecular Properties

Compound Name13-acetyloxytridecanoic acid
PubChem CID10084643
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name13-acetyloxytridecanoic acid
SMILESCC(=O)OCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C15H28O4/c1-14(16)19-13-11-9-7-5-3-2-4-6-8-10-12-15(17)18/h2-13H2,1H3,(H,17,18)
InChIKeyHMAIEFWPCZQQIN-UHFFFAOYSA-N
XLogP3.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

22-acetyloxydocosanoic acid
CID 91481566
5-acetyloxypentanoic acid
CID 12642003
icosanoic acid;octadecyl acetate
CID 160822972
11-acetyloxyundecyl acetate
CID 87784419
[(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid
CID 157118571
dodec-8-enyl acetate;(Z)-tetradec-10-enoic acid
CID 175742696
7-chlorooct-7-enyl acetate
CID 24722134
(10-bromo-10-oxodecyl) acetate
CID 141175497
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
pentadec-6-enoic acid;tridec-4-enyl acetate
CID 159316398
18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649

Frequently Asked Questions

What is the IUPAC name of 13-acetyloxytridecanoic acid?
The IUPAC name of 13-acetyloxytridecanoic acid (CID 10084643) is 13-acetyloxytridecanoic acid.
What is the SMILES notation for 13-acetyloxytridecanoic acid?
The canonical SMILES for 13-acetyloxytridecanoic acid is CC(=O)OCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 13-acetyloxytridecanoic acid?
The InChIKey is HMAIEFWPCZQQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-14(16)19-13-11-9-7-5-3-2-4-6-8-10-12-15(17)18/h2-13H2,1H3,(H,17,18).
What are the key properties of 13-acetyloxytridecanoic acid?
13-acetyloxytridecanoic acid has a molecular weight of 272.38 g/mol, XLogP of 3.93, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-acetyloxytridecanoic acid is sourced from PubChem (CID 10084643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).