3-acetyl-1-(iodomethyl)nonadecane-1,5,7,9,11,13,15,17-octacarboxylic acid

C30H43IO17 — CID 89299677

IUPAC3-acetyl-1-(iodomethyl)nonadecane-1,5,7,9,11,13,15,17-octacarboxylic acid
SMILESCCC(CC(CC(CC(CC(CC(CC(CC(CC(CI)C(=O)O)C(C)=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C30H43IO17/c1-3-14(23(33)34)4-16(24(35)36)7-18(26(39)40)9-20(28(43)44)11-21(29(45)46)10-19(27(41)42)8-17(25(37)38)5-15(13(2)32)6-22(12-31)30(47)48/h14-22H,3-12H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyJSNXCARCWCLEHL-UHFFFAOYSA-N
MW802.56 g/mol
LogP2.76
Rot. Bonds27

About 3-acetyl-1-(iodomethyl)nonadecane-1,5,7,9,11,13,15,17-octacarboxylic acid

3-acetyl-1-(iodomethyl)nonadecane-1,5,7,9,11,13,15,17-octacarboxylic acid (PubChem CID 89299677) has the molecular formula C30H43IO17 and a molecular weight of 802.56 g/mol. Its IUPAC name is 3-acetyl-1-(iodomethyl)nonadecane-1,5,7,9,11,13,15,17-octacarboxylic acid.

Molecular Properties

Compound Name3-acetyl-1-(iodomethyl)nonadecane-1,5,7,9,11,13,15,17-octacarboxylic acid
PubChem CID89299677
Molecular FormulaC30H43IO17
Molecular Weight802.56 g/mol
Exact Mass802.15
IUPAC Name3-acetyl-1-(iodomethyl)nonadecane-1,5,7,9,11,13,15,17-octacarboxylic acid
SMILESCCC(CC(CC(CC(CC(CC(CC(CC(CC(CI)C(=O)O)C(C)=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C30H43IO17/c1-3-14(23(33)34)4-16(24(35)36)7-18(26(39)40)9-20(28(43)44)11-21(29(45)46)10-19(27(41)42)8-17(25(37)38)5-15(13(2)32)6-22(12-31)30(47)48/h14-22H,3-12H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyJSNXCARCWCLEHL-UHFFFAOYSA-N
XLogP2.76
TPSA315.47 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.56
LogP ≤ 52.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 3-acetyl-1-(iodomethyl)nonadecane-1,5,7,9,11,13,15,17-octacarboxylic acid?
The IUPAC name of 3-acetyl-1-(iodomethyl)nonadecane-1,5,7,9,11,13,15,17-octacarboxylic acid (CID 89299677) is 3-acetyl-1-(iodomethyl)nonadecane-1,5,7,9,11,13,15,17-octacarboxylic acid.
What is the SMILES notation for 3-acetyl-1-(iodomethyl)nonadecane-1,5,7,9,11,13,15,17-octacarboxylic acid?
The canonical SMILES for 3-acetyl-1-(iodomethyl)nonadecane-1,5,7,9,11,13,15,17-octacarboxylic acid is CCC(CC(CC(CC(CC(CC(CC(CC(CC(CI)C(=O)O)C(C)=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 3-acetyl-1-(iodomethyl)nonadecane-1,5,7,9,11,13,15,17-octacarboxylic acid?
The InChIKey is JSNXCARCWCLEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43IO17/c1-3-14(23(33)34)4-16(24(35)36)7-18(26(39)40)9-20(28(43)44)11-21(29(45)46)10-19(27(41)42)8-17(25(37)38)5-15(13(2)32)6-22(12-31)30(47)48/h14-22H,3-12H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48).
What are the key properties of 3-acetyl-1-(iodomethyl)nonadecane-1,5,7,9,11,13,15,17-octacarboxylic acid?
3-acetyl-1-(iodomethyl)nonadecane-1,5,7,9,11,13,15,17-octacarboxylic acid has a molecular weight of 802.56 g/mol, XLogP of 2.76, 27 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(iodomethyl)nonadecane-1,5,7,9,11,13,15,17-octacarboxylic acid is sourced from PubChem (CID 89299677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).