(E)-3-acetyltridec-2-enoic acid

C15H26O3 — CID 87707693

IUPAC(E)-3-acetyltridec-2-enoic acid
SMILESCCCCCCCCCC/C(=C\C(=O)O)C(C)=O
InChIInChI=1S/C15H26O3/c1-3-4-5-6-7-8-9-10-11-14(13(2)16)12-15(17)18/h12H,3-11H2,1-2H3,(H,17,18)/b14-12+
InChIKeyRAOFKGGOCSXXCW-WYMLVPIESA-N
MW254.37 g/mol
LogP4.12
Rot. Bonds11

About (E)-3-acetyltridec-2-enoic acid

(E)-3-acetyltridec-2-enoic acid (PubChem CID 87707693) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (E)-3-acetyltridec-2-enoic acid.

Molecular Properties

Compound Name(E)-3-acetyltridec-2-enoic acid
PubChem CID87707693
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(E)-3-acetyltridec-2-enoic acid
SMILESCCCCCCCCCC/C(=C\C(=O)O)C(C)=O
InChIInChI=1S/C15H26O3/c1-3-4-5-6-7-8-9-10-11-14(13(2)16)12-15(17)18/h12H,3-11H2,1-2H3,(H,17,18)/b14-12+
InChIKeyRAOFKGGOCSXXCW-WYMLVPIESA-N
XLogP4.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-decylbut-2-enedioic acid
CID 18386424
sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321
(Z)-3-sulfanylcarbonylpentadec-2-enoic acid
CID 141134587
sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid
CID 174786608
(Z)-3-(dimethylcarbamoyl)non-2-enoic acid
CID 139703597
(E)-3-heptylundec-2-enoic acid
CID 176810825
CID 173220131
CID 173220131
(2E,4E)-3,5-dimethylicosa-2,4-dienoic acid
CID 11056828
sodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid
CID 174945087
3-pentyloct-2-enoic acid
CID 89457435
(E)-3-ethylundec-2-enoic acid
CID 19989078
(E)-3-propylnon-2-enoic acid
CID 176810822

Frequently Asked Questions

What is the IUPAC name of (E)-3-acetyltridec-2-enoic acid?
The IUPAC name of (E)-3-acetyltridec-2-enoic acid (CID 87707693) is (E)-3-acetyltridec-2-enoic acid.
What is the SMILES notation for (E)-3-acetyltridec-2-enoic acid?
The canonical SMILES for (E)-3-acetyltridec-2-enoic acid is CCCCCCCCCC/C(=C\C(=O)O)C(C)=O.
What is the InChIKey of (E)-3-acetyltridec-2-enoic acid?
The InChIKey is RAOFKGGOCSXXCW-WYMLVPIESA-N. The full InChI is InChI=1S/C15H26O3/c1-3-4-5-6-7-8-9-10-11-14(13(2)16)12-15(17)18/h12H,3-11H2,1-2H3,(H,17,18)/b14-12+.
What are the key properties of (E)-3-acetyltridec-2-enoic acid?
(E)-3-acetyltridec-2-enoic acid has a molecular weight of 254.37 g/mol, XLogP of 4.12, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-acetyltridec-2-enoic acid is sourced from PubChem (CID 87707693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).