7-acetyloxydec-5-ynoic acid

C12H18O4 — CID 119092908

IUPAC7-acetyloxydec-5-ynoic acid
SMILESCCCC(C#CCCCC(=O)O)OC(C)=O
InChIInChI=1S/C12H18O4/c1-3-7-11(16-10(2)13)8-5-4-6-9-12(14)15/h11H,3-4,6-7,9H2,1-2H3,(H,14,15)
InChIKeyHIELLUPGFXRSPJ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.98
Rot. Bonds6

About 7-acetyloxydec-5-ynoic acid

7-acetyloxydec-5-ynoic acid (PubChem CID 119092908) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 7-acetyloxydec-5-ynoic acid.

Molecular Properties

Compound Name7-acetyloxydec-5-ynoic acid
PubChem CID119092908
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name7-acetyloxydec-5-ynoic acid
SMILESCCCC(C#CCCCC(=O)O)OC(C)=O
InChIInChI=1S/C12H18O4/c1-3-7-11(16-10(2)13)8-5-4-6-9-12(14)15/h11H,3-4,6-7,9H2,1-2H3,(H,14,15)
InChIKeyHIELLUPGFXRSPJ-UHFFFAOYSA-N
XLogP1.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxydodec-5-ynoic acid
CID 169494808
[(6R)-16-(methoxymethoxy)hexadec-7-yn-6-yl] acetate
CID 11186868
7-methoxyundec-10-en-5-ynoic acid
CID 11528588
1-(diethylamino)non-2-yn-4-yl acetate
CID 21317526
1-phenylhex-1-yn-3-yl acetate
CID 3718718
(4S)-4-acetyloxyheptanoic acid
CID 166058872
hexadec-5-ynoic acid
CID 15958429
tridec-9-ynoic acid
CID 5312723
methyl (6R)-6-acetyloxyoctadeca-7,9-diynoate
CID 134977491
(6S)-6-hydroxydec-4-ynoic acid
CID 162981215
9-acetyloxyhexadecanoic acid
CID 134813994
9-acetyloxydocosanoic acid
CID 86038226

Frequently Asked Questions

What is the IUPAC name of 7-acetyloxydec-5-ynoic acid?
The IUPAC name of 7-acetyloxydec-5-ynoic acid (CID 119092908) is 7-acetyloxydec-5-ynoic acid.
What is the SMILES notation for 7-acetyloxydec-5-ynoic acid?
The canonical SMILES for 7-acetyloxydec-5-ynoic acid is CCCC(C#CCCCC(=O)O)OC(C)=O.
What is the InChIKey of 7-acetyloxydec-5-ynoic acid?
The InChIKey is HIELLUPGFXRSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-7-11(16-10(2)13)8-5-4-6-9-12(14)15/h11H,3-4,6-7,9H2,1-2H3,(H,14,15).
What are the key properties of 7-acetyloxydec-5-ynoic acid?
7-acetyloxydec-5-ynoic acid has a molecular weight of 226.27 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyloxydec-5-ynoic acid is sourced from PubChem (CID 119092908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).