4-acetyl-4-heptylheptanedioic acid

C16H28O5 — CID 12659744

IUPAC4-acetyl-4-heptylheptanedioic acid
SMILESCCCCCCCC(CCC(=O)O)(CCC(=O)O)C(C)=O
InChIInChI=1S/C16H28O5/c1-3-4-5-6-7-10-16(13(2)17,11-8-14(18)19)12-9-15(20)21/h3-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyYIHONNSSZCCZJA-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.65
Rot. Bonds13

About 4-acetyl-4-heptylheptanedioic acid

4-acetyl-4-heptylheptanedioic acid (PubChem CID 12659744) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is 4-acetyl-4-heptylheptanedioic acid.

Molecular Properties

Compound Name4-acetyl-4-heptylheptanedioic acid
PubChem CID12659744
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name4-acetyl-4-heptylheptanedioic acid
SMILESCCCCCCCC(CCC(=O)O)(CCC(=O)O)C(C)=O
InChIInChI=1S/C16H28O5/c1-3-4-5-6-7-10-16(13(2)17,11-8-14(18)19)12-9-15(20)21/h3-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyYIHONNSSZCCZJA-UHFFFAOYSA-N
XLogP3.65
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-di(docosyl)pentanedioic acid
CID 88540847
2,2-di(undecyl)pentanedioic acid
CID 88541236
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
2,2-didecylheptanedioic acid
CID 123371306
2,2-di(docosyl)nonanedioic acid
CID 88541334
2,2-dipentylhexanedioic acid
CID 87342784
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
nonadecane-1,3,3-tricarboxylic acid
CID 19100519
tridecane-1,3,3-tricarboxylic acid
CID 154094669

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-4-heptylheptanedioic acid?
The IUPAC name of 4-acetyl-4-heptylheptanedioic acid (CID 12659744) is 4-acetyl-4-heptylheptanedioic acid.
What is the SMILES notation for 4-acetyl-4-heptylheptanedioic acid?
The canonical SMILES for 4-acetyl-4-heptylheptanedioic acid is CCCCCCCC(CCC(=O)O)(CCC(=O)O)C(C)=O.
What is the InChIKey of 4-acetyl-4-heptylheptanedioic acid?
The InChIKey is YIHONNSSZCCZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-3-4-5-6-7-10-16(13(2)17,11-8-14(18)19)12-9-15(20)21/h3-12H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-acetyl-4-heptylheptanedioic acid?
4-acetyl-4-heptylheptanedioic acid has a molecular weight of 300.39 g/mol, XLogP of 3.65, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-4-heptylheptanedioic acid is sourced from PubChem (CID 12659744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).