2-(7-bromoheptanoyl)-2-(5-chloropentyl)-9-iodo-3-oxononanal

C21H35BrClIO3 — CID 173233769

IUPAC2-(7-bromoheptanoyl)-2-(5-chloropentyl)-9-iodo-3-oxononanal
SMILESO=CC(CCCCCCl)(C(=O)CCCCCCBr)C(=O)CCCCCCI
InChIInChI=1S/C21H35BrClIO3/c22-15-9-3-1-6-12-19(26)21(18-25,14-8-5-10-16-23)20(27)13-7-2-4-11-17-24/h18H,1-17H2
InChIKeyKMNVHABQAKAQEH-UHFFFAOYSA-N
MW577.77 g/mol
LogP6.84
Rot. Bonds20

About 2-(7-bromoheptanoyl)-2-(5-chloropentyl)-9-iodo-3-oxononanal

2-(7-bromoheptanoyl)-2-(5-chloropentyl)-9-iodo-3-oxononanal (PubChem CID 173233769) has the molecular formula C21H35BrClIO3 and a molecular weight of 577.77 g/mol. Its IUPAC name is 2-(7-bromoheptanoyl)-2-(5-chloropentyl)-9-iodo-3-oxononanal.

Molecular Properties

Compound Name2-(7-bromoheptanoyl)-2-(5-chloropentyl)-9-iodo-3-oxononanal
PubChem CID173233769
Molecular FormulaC21H35BrClIO3
Molecular Weight577.77 g/mol
Exact Mass576.05
IUPAC Name2-(7-bromoheptanoyl)-2-(5-chloropentyl)-9-iodo-3-oxononanal
SMILESO=CC(CCCCCCl)(C(=O)CCCCCCBr)C(=O)CCCCCCI
InChIInChI=1S/C21H35BrClIO3/c22-15-9-3-1-6-12-19(26)21(18-25,14-8-5-10-16-23)20(27)13-7-2-4-11-17-24/h18H,1-17H2
InChIKeyKMNVHABQAKAQEH-UHFFFAOYSA-N
XLogP6.84
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromoheptanoyl)-2-(5-chloropentyl)-9-iodo-3-oxononanal?
The IUPAC name of 2-(7-bromoheptanoyl)-2-(5-chloropentyl)-9-iodo-3-oxononanal (CID 173233769) is 2-(7-bromoheptanoyl)-2-(5-chloropentyl)-9-iodo-3-oxononanal.
What is the SMILES notation for 2-(7-bromoheptanoyl)-2-(5-chloropentyl)-9-iodo-3-oxononanal?
The canonical SMILES for 2-(7-bromoheptanoyl)-2-(5-chloropentyl)-9-iodo-3-oxononanal is O=CC(CCCCCCl)(C(=O)CCCCCCBr)C(=O)CCCCCCI.
What is the InChIKey of 2-(7-bromoheptanoyl)-2-(5-chloropentyl)-9-iodo-3-oxononanal?
The InChIKey is KMNVHABQAKAQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35BrClIO3/c22-15-9-3-1-6-12-19(26)21(18-25,14-8-5-10-16-23)20(27)13-7-2-4-11-17-24/h18H,1-17H2.
What are the key properties of 2-(7-bromoheptanoyl)-2-(5-chloropentyl)-9-iodo-3-oxononanal?
2-(7-bromoheptanoyl)-2-(5-chloropentyl)-9-iodo-3-oxononanal has a molecular weight of 577.77 g/mol, XLogP of 6.84, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromoheptanoyl)-2-(5-chloropentyl)-9-iodo-3-oxononanal is sourced from PubChem (CID 173233769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).