2-iodo-2-(2-propylheptyl)heptanedioic acid

C17H31IO4 — CID 87578867

IUPAC2-iodo-2-(2-propylheptyl)heptanedioic acid
SMILESCCCCCC(CCC)CC(I)(CCCCC(=O)O)C(=O)O
InChIInChI=1S/C17H31IO4/c1-3-5-6-10-14(9-4-2)13-17(18,16(21)22)12-8-7-11-15(19)20/h14H,3-13H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyKMABYWADUZOWAD-UHFFFAOYSA-N
MW426.34 g/mol
LogP5.28
Rot. Bonds14

About 2-iodo-2-(2-propylheptyl)heptanedioic acid

2-iodo-2-(2-propylheptyl)heptanedioic acid (PubChem CID 87578867) has the molecular formula C17H31IO4 and a molecular weight of 426.34 g/mol. Its IUPAC name is 2-iodo-2-(2-propylheptyl)heptanedioic acid.

Molecular Properties

Compound Name2-iodo-2-(2-propylheptyl)heptanedioic acid
PubChem CID87578867
Molecular FormulaC17H31IO4
Molecular Weight426.34 g/mol
Exact Mass426.13
IUPAC Name2-iodo-2-(2-propylheptyl)heptanedioic acid
SMILESCCCCCC(CCC)CC(I)(CCCCC(=O)O)C(=O)O
InChIInChI=1S/C17H31IO4/c1-3-5-6-10-14(9-4-2)13-17(18,16(21)22)12-8-7-11-15(19)20/h14H,3-13H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyKMABYWADUZOWAD-UHFFFAOYSA-N
XLogP5.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 55.28
H-Bond Donors ≤ 52
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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Related Compounds

2-(2-butyloctyl)-2-methyldecanedioic acid
CID 87569351
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
6-ethylnonanoic acid
CID 19689071
8-[7-carboxyheptyl(4-hydroxybutyl)amino]-10-hexyl-8-(2-hexyldecyl)octadecanoic acid
CID 174997394
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
2-methyl-2-(2-propylheptyl)butanedioic acid
CID 87579360
CID 87086123
CID 87086123
2-heptylundecan-1-ol;hexadecanoic acid
CID 175092135
2,2-bis(2-ethylhexyl)icosanedioic acid
CID 87117283

Frequently Asked Questions

What is the IUPAC name of 2-iodo-2-(2-propylheptyl)heptanedioic acid?
The IUPAC name of 2-iodo-2-(2-propylheptyl)heptanedioic acid (CID 87578867) is 2-iodo-2-(2-propylheptyl)heptanedioic acid.
What is the SMILES notation for 2-iodo-2-(2-propylheptyl)heptanedioic acid?
The canonical SMILES for 2-iodo-2-(2-propylheptyl)heptanedioic acid is CCCCCC(CCC)CC(I)(CCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-iodo-2-(2-propylheptyl)heptanedioic acid?
The InChIKey is KMABYWADUZOWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31IO4/c1-3-5-6-10-14(9-4-2)13-17(18,16(21)22)12-8-7-11-15(19)20/h14H,3-13H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-iodo-2-(2-propylheptyl)heptanedioic acid?
2-iodo-2-(2-propylheptyl)heptanedioic acid has a molecular weight of 426.34 g/mol, XLogP of 5.28, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-2-(2-propylheptyl)heptanedioic acid is sourced from PubChem (CID 87578867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).