undecyl acetate

C13H26O2 — CID 15605

IUPACundecyl acetate
SMILESCCCCCCCCCCCOC(C)=O
InChIInChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3-12H2,1-2H3
InChIKeyCKQGCFFDQIFZFA-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.08
Rot. Bonds10

About undecyl acetate

undecyl acetate (PubChem CID 15605) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is undecyl acetate.

Molecular Properties

Compound Nameundecyl acetate
PubChem CID15605
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Nameundecyl acetate
SMILESCCCCCCCCCCCOC(C)=O
InChIInChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3-12H2,1-2H3
InChIKeyCKQGCFFDQIFZFA-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Octyl Acetate
CID 8164
Ethyl Dodecanoate
CID 7800
Hexyl Acetate
CID 8908
Dodecyl acetate
CID 8205
Decyl acetate
CID 8167
Hexyl Octanoate
CID 14228
Heptyl butyrate
CID 62592
Hexyl butyrate
CID 17525
Octyl butyrate
CID 61030
Octyl propionate
CID 61096
Hexyl propionate
CID 88454
Ethyl octanoate
CID 7799

Frequently Asked Questions

What is the IUPAC name of undecyl acetate?
The IUPAC name of undecyl acetate (CID 15605) is undecyl acetate.
What is the SMILES notation for undecyl acetate?
The canonical SMILES for undecyl acetate is CCCCCCCCCCCOC(C)=O.
What is the InChIKey of undecyl acetate?
The InChIKey is CKQGCFFDQIFZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3-12H2,1-2H3.
What are the key properties of undecyl acetate?
undecyl acetate has a molecular weight of 214.35 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl acetate is sourced from PubChem (CID 15605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).