1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one

C19H34INO — CID 166978094

IUPAC1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one
SMILESCC1(C)CCN(C(C)(C)C)C=C1C(=O)CCCCCCCI
InChIInChI=1S/C19H34INO/c1-18(2,3)21-14-12-19(4,5)16(15-21)17(22)11-9-7-6-8-10-13-20/h15H,6-14H2,1-5H3
InChIKeyWIAZDCPVUYLCMW-UHFFFAOYSA-N
MW419.39 g/mol
LogP5.75
Rot. Bonds8

About 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one

1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one (PubChem CID 166978094) has the molecular formula C19H34INO and a molecular weight of 419.39 g/mol. Its IUPAC name is 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one.

Molecular Properties

Compound Name1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one
PubChem CID166978094
Molecular FormulaC19H34INO
Molecular Weight419.39 g/mol
Exact Mass419.17
IUPAC Name1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one
SMILESCC1(C)CCN(C(C)(C)C)C=C1C(=O)CCCCCCCI
InChIInChI=1S/C19H34INO/c1-18(2,3)21-14-12-19(4,5)16(15-21)17(22)11-9-7-6-8-10-13-20/h15H,6-14H2,1-5H3
InChIKeyWIAZDCPVUYLCMW-UHFFFAOYSA-N
XLogP5.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.39
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one?
The IUPAC name of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one (CID 166978094) is 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one.
What is the SMILES notation for 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one?
The canonical SMILES for 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one is CC1(C)CCN(C(C)(C)C)C=C1C(=O)CCCCCCCI.
What is the InChIKey of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one?
The InChIKey is WIAZDCPVUYLCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34INO/c1-18(2,3)21-14-12-19(4,5)16(15-21)17(22)11-9-7-6-8-10-13-20/h15H,6-14H2,1-5H3.
What are the key properties of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one?
1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one has a molecular weight of 419.39 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one is sourced from PubChem (CID 166978094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).