4,5-dioxoheptadecanedial

C17H28O4 — CID 172835159

IUPAC4,5-dioxoheptadecanedial
SMILESO=CCCCCCCCCCCCC(=O)C(=O)CCC=O
InChIInChI=1S/C17H28O4/c18-14-10-8-6-4-2-1-3-5-7-9-12-16(20)17(21)13-11-15-19/h14-15H,1-13H2
InChIKeyWAYUPVUHJCQSJO-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.59
Rot. Bonds16

About 4,5-dioxoheptadecanedial

4,5-dioxoheptadecanedial (PubChem CID 172835159) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 4,5-dioxoheptadecanedial.

Molecular Properties

Compound Name4,5-dioxoheptadecanedial
PubChem CID172835159
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name4,5-dioxoheptadecanedial
SMILESO=CCCCCCCCCCCCC(=O)C(=O)CCC=O
InChIInChI=1S/C17H28O4/c18-14-10-8-6-4-2-1-3-5-7-9-12-16(20)17(21)13-11-15-19/h14-15H,1-13H2
InChIKeyWAYUPVUHJCQSJO-UHFFFAOYSA-N
XLogP3.59
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

9-oxononanoate
CID 21270557
10-methyl-9-oxoundec-10-enal
CID 173103991
12-oxododecanamide
CID 54019408
17-oxoheptadecanamide
CID 54112129
11-oxoundecanoyl chloride
CID 56995388
18-oxooctadecanoyl iodide
CID 88943662
2-oxododecanedial
CID 175394430
copper bis(6-oxohexanoate)
CID 88811227
pentadecanedial
CID 22887412
bis(6-oxohexanoyl) dodecanedioate
CID 57274603
6,19-dioxononadecanoic acid
CID 174486192
N-methyl-18-oxooctadecanamide
CID 145081820

Frequently Asked Questions

What is the IUPAC name of 4,5-dioxoheptadecanedial?
The IUPAC name of 4,5-dioxoheptadecanedial (CID 172835159) is 4,5-dioxoheptadecanedial.
What is the SMILES notation for 4,5-dioxoheptadecanedial?
The canonical SMILES for 4,5-dioxoheptadecanedial is O=CCCCCCCCCCCCC(=O)C(=O)CCC=O.
What is the InChIKey of 4,5-dioxoheptadecanedial?
The InChIKey is WAYUPVUHJCQSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c18-14-10-8-6-4-2-1-3-5-7-9-12-16(20)17(21)13-11-15-19/h14-15H,1-13H2.
What are the key properties of 4,5-dioxoheptadecanedial?
4,5-dioxoheptadecanedial has a molecular weight of 296.41 g/mol, XLogP of 3.59, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dioxoheptadecanedial is sourced from PubChem (CID 172835159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).