9-hydroxy-3-(7-iodo-7-methyl-6-oxooctoxy)-3-methylnonan-4-one

C19H35IO4 — CID 121390120

IUPAC9-hydroxy-3-(7-iodo-7-methyl-6-oxooctoxy)-3-methylnonan-4-one
SMILESCCC(C)(OCCCCCC(=O)C(C)(C)I)C(=O)CCCCCO
InChIInChI=1S/C19H35IO4/c1-5-19(4,17(23)13-8-6-10-14-21)24-15-11-7-9-12-16(22)18(2,3)20/h21H,5-15H2,1-4H3
InChIKeyFCLGNRQPOWMDGJ-UHFFFAOYSA-N
MW454.39 g/mol
LogP4.64
Rot. Bonds15

About 9-hydroxy-3-(7-iodo-7-methyl-6-oxooctoxy)-3-methylnonan-4-one

9-hydroxy-3-(7-iodo-7-methyl-6-oxooctoxy)-3-methylnonan-4-one (PubChem CID 121390120) has the molecular formula C19H35IO4 and a molecular weight of 454.39 g/mol. Its IUPAC name is 9-hydroxy-3-(7-iodo-7-methyl-6-oxooctoxy)-3-methylnonan-4-one.

Molecular Properties

Compound Name9-hydroxy-3-(7-iodo-7-methyl-6-oxooctoxy)-3-methylnonan-4-one
PubChem CID121390120
Molecular FormulaC19H35IO4
Molecular Weight454.39 g/mol
Exact Mass454.16
IUPAC Name9-hydroxy-3-(7-iodo-7-methyl-6-oxooctoxy)-3-methylnonan-4-one
SMILESCCC(C)(OCCCCCC(=O)C(C)(C)I)C(=O)CCCCCO
InChIInChI=1S/C19H35IO4/c1-5-19(4,17(23)13-8-6-10-14-21)24-15-11-7-9-12-16(22)18(2,3)20/h21H,5-15H2,1-4H3
InChIKeyFCLGNRQPOWMDGJ-UHFFFAOYSA-N
XLogP4.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

3-ethoxy-3-methyltridecan-4-one
CID 116746962
3-ethoxy-3-methyloctan-4-one
CID 116747000
6-(7-hydroxy-2-methyl-3-oxoheptan-2-yl)oxy-N-methyl-N-propylhexanamide
CID 146531520
2-methyl-2-nonadecoxybutanoic acid
CID 88680932
2-heptoxy-2-methylbutanoic acid
CID 19807820
2-hexoxy-2-methylbutanamide
CID 175435377
3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one
CID 89425948
8-hydroxy-3,3-dimethyl-2-(6-oxoheptoxy)octan-4-one
CID 138721295
3-(7-hydroxy-7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one
CID 90248450
10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid
CID 22606693
[7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate
CID 154973162
[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate
CID 165092850

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-3-(7-iodo-7-methyl-6-oxooctoxy)-3-methylnonan-4-one?
The IUPAC name of 9-hydroxy-3-(7-iodo-7-methyl-6-oxooctoxy)-3-methylnonan-4-one (CID 121390120) is 9-hydroxy-3-(7-iodo-7-methyl-6-oxooctoxy)-3-methylnonan-4-one.
What is the SMILES notation for 9-hydroxy-3-(7-iodo-7-methyl-6-oxooctoxy)-3-methylnonan-4-one?
The canonical SMILES for 9-hydroxy-3-(7-iodo-7-methyl-6-oxooctoxy)-3-methylnonan-4-one is CCC(C)(OCCCCCC(=O)C(C)(C)I)C(=O)CCCCCO.
What is the InChIKey of 9-hydroxy-3-(7-iodo-7-methyl-6-oxooctoxy)-3-methylnonan-4-one?
The InChIKey is FCLGNRQPOWMDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35IO4/c1-5-19(4,17(23)13-8-6-10-14-21)24-15-11-7-9-12-16(22)18(2,3)20/h21H,5-15H2,1-4H3.
What are the key properties of 9-hydroxy-3-(7-iodo-7-methyl-6-oxooctoxy)-3-methylnonan-4-one?
9-hydroxy-3-(7-iodo-7-methyl-6-oxooctoxy)-3-methylnonan-4-one has a molecular weight of 454.39 g/mol, XLogP of 4.64, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-3-(7-iodo-7-methyl-6-oxooctoxy)-3-methylnonan-4-one is sourced from PubChem (CID 121390120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).