16,18-dioxoheptacosanoic acid

C27H50O4 — CID 101056958

IUPAC16,18-dioxoheptacosanoic acid
SMILESCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C27H50O4/c1-2-3-4-5-12-15-18-21-25(28)24-26(29)22-19-16-13-10-8-6-7-9-11-14-17-20-23-27(30)31/h2-24H2,1H3,(H,30,31)
InChIKeyQAOONERDBOXBCS-UHFFFAOYSA-N
MW438.69 g/mol
LogP8.20
Rot. Bonds25

About 16,18-dioxoheptacosanoic acid

16,18-dioxoheptacosanoic acid (PubChem CID 101056958) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 16,18-dioxoheptacosanoic acid.

Molecular Properties

Compound Name16,18-dioxoheptacosanoic acid
PubChem CID101056958
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name16,18-dioxoheptacosanoic acid
SMILESCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C27H50O4/c1-2-3-4-5-12-15-18-21-25(28)24-26(29)22-19-16-13-10-8-6-7-9-11-14-17-20-23-27(30)31/h2-24H2,1H3,(H,30,31)
InChIKeyQAOONERDBOXBCS-UHFFFAOYSA-N
XLogP8.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6,8-dioxododecanoic acid
CID 88561776
7-oxopentadecanoic acid
CID 14454467
CID 57488644
CID 57488644
heptacosane-10,12-dione
CID 14235516
decanoic acid
CID 173247116
docosanoic acid;tetradecane
CID 157248197
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161

Frequently Asked Questions

What is the IUPAC name of 16,18-dioxoheptacosanoic acid?
The IUPAC name of 16,18-dioxoheptacosanoic acid (CID 101056958) is 16,18-dioxoheptacosanoic acid.
What is the SMILES notation for 16,18-dioxoheptacosanoic acid?
The canonical SMILES for 16,18-dioxoheptacosanoic acid is CCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 16,18-dioxoheptacosanoic acid?
The InChIKey is QAOONERDBOXBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O4/c1-2-3-4-5-12-15-18-21-25(28)24-26(29)22-19-16-13-10-8-6-7-9-11-14-17-20-23-27(30)31/h2-24H2,1H3,(H,30,31).
What are the key properties of 16,18-dioxoheptacosanoic acid?
16,18-dioxoheptacosanoic acid has a molecular weight of 438.69 g/mol, XLogP of 8.20, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16,18-dioxoheptacosanoic acid is sourced from PubChem (CID 101056958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).