2,8-diisocyanato-2,9-bis(6-methylheptyl)decanedioic acid

C28H48N2O6 — CID 88505774

IUPAC2,8-diisocyanato-2,9-bis(6-methylheptyl)decanedioic acid
SMILESCC(C)CCCCCC(C(=O)O)C(CCCCCC(CCCCCC(C)C)(N=C=O)C(=O)O)N=C=O
InChIInChI=1S/C28H48N2O6/c1-22(2)14-8-5-10-16-24(26(33)34)25(29-20-31)17-11-7-13-19-28(27(35)36,30-21-32)18-12-6-9-15-23(3)4/h22-25H,5-19H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyRXHKNEODIRUNOD-UHFFFAOYSA-N
MW508.70 g/mol
LogP6.71
Rot. Bonds23

About 2,8-diisocyanato-2,9-bis(6-methylheptyl)decanedioic acid

2,8-diisocyanato-2,9-bis(6-methylheptyl)decanedioic acid (PubChem CID 88505774) has the molecular formula C28H48N2O6 and a molecular weight of 508.70 g/mol. Its IUPAC name is 2,8-diisocyanato-2,9-bis(6-methylheptyl)decanedioic acid.

Molecular Properties

Compound Name2,8-diisocyanato-2,9-bis(6-methylheptyl)decanedioic acid
PubChem CID88505774
Molecular FormulaC28H48N2O6
Molecular Weight508.70 g/mol
Exact Mass508.35
IUPAC Name2,8-diisocyanato-2,9-bis(6-methylheptyl)decanedioic acid
SMILESCC(C)CCCCCC(C(=O)O)C(CCCCCC(CCCCCC(C)C)(N=C=O)C(=O)O)N=C=O
InChIInChI=1S/C28H48N2O6/c1-22(2)14-8-5-10-16-24(26(33)34)25(29-20-31)17-11-7-13-19-28(27(35)36,30-21-32)18-12-6-9-15-23(3)4/h22-25H,5-19H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyRXHKNEODIRUNOD-UHFFFAOYSA-N
XLogP6.71
TPSA133.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-butyl-2,6-diisocyanatohexanoic acid
CID 88773929
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
2,2-bis(6-methylheptyl)hexanedioic acid
CID 18785345
2,2-bis(10-methylundecyl)hexanedioic acid
CID 88541306
2,2-diethyl-8-methylnonanoic acid
CID 162011616
16-methyl-2,2-di(prop-2-enoyl)heptadecanoic acid
CID 87576273
8-methyl-2,2-di(propan-2-yloxy)nonanoic acid
CID 151292134
2,2-bis(10-methylundecyl)pentanedioic acid
CID 88541395
2,2-bis(8-methylnonyl)nonanedioic acid
CID 19001151
2,7-bis(11-methyldodecyl)octanedioic acid
CID 175152191
2,11-dimethyldodecanoic acid
CID 22251841
2,9-dimethyldecanoic acid
CID 22251838

Frequently Asked Questions

What is the IUPAC name of 2,8-diisocyanato-2,9-bis(6-methylheptyl)decanedioic acid?
The IUPAC name of 2,8-diisocyanato-2,9-bis(6-methylheptyl)decanedioic acid (CID 88505774) is 2,8-diisocyanato-2,9-bis(6-methylheptyl)decanedioic acid.
What is the SMILES notation for 2,8-diisocyanato-2,9-bis(6-methylheptyl)decanedioic acid?
The canonical SMILES for 2,8-diisocyanato-2,9-bis(6-methylheptyl)decanedioic acid is CC(C)CCCCCC(C(=O)O)C(CCCCCC(CCCCCC(C)C)(N=C=O)C(=O)O)N=C=O.
What is the InChIKey of 2,8-diisocyanato-2,9-bis(6-methylheptyl)decanedioic acid?
The InChIKey is RXHKNEODIRUNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O6/c1-22(2)14-8-5-10-16-24(26(33)34)25(29-20-31)17-11-7-13-19-28(27(35)36,30-21-32)18-12-6-9-15-23(3)4/h22-25H,5-19H2,1-4H3,(H,33,34)(H,35,36).
What are the key properties of 2,8-diisocyanato-2,9-bis(6-methylheptyl)decanedioic acid?
2,8-diisocyanato-2,9-bis(6-methylheptyl)decanedioic acid has a molecular weight of 508.70 g/mol, XLogP of 6.71, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diisocyanato-2,9-bis(6-methylheptyl)decanedioic acid is sourced from PubChem (CID 88505774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).