2-butyl-2,6-diisocyanatohexanoic acid

C12H18N2O4 — CID 88773929

IUPAC2-butyl-2,6-diisocyanatohexanoic acid
SMILESCCCCC(CCCCN=C=O)(N=C=O)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-2-3-6-12(11(17)18,14-10-16)7-4-5-8-13-9-15/h2-8H2,1H3,(H,17,18)
InChIKeyGXWFXBIWAARXIR-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.84
Rot. Bonds10

About 2-butyl-2,6-diisocyanatohexanoic acid

2-butyl-2,6-diisocyanatohexanoic acid (PubChem CID 88773929) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-butyl-2,6-diisocyanatohexanoic acid.

Molecular Properties

Compound Name2-butyl-2,6-diisocyanatohexanoic acid
PubChem CID88773929
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-butyl-2,6-diisocyanatohexanoic acid
SMILESCCCCC(CCCCN=C=O)(N=C=O)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-2-3-6-12(11(17)18,14-10-16)7-4-5-8-13-9-15/h2-8H2,1H3,(H,17,18)
InChIKeyGXWFXBIWAARXIR-UHFFFAOYSA-N
XLogP1.84
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-2,6-diisocyanato-2-prop-2-enylhexanoic acid
CID 87134421
5-butyl-1,5-diisocyanatononane
CID 87324424
1-isocyanatodotriacontane
CID 87857577
2,2,6-triisocyanato-3-propylhexanoic acid
CID 87730904
1-isocyanatopentane;isocyanic acid
CID 88728305
3-hexoxycarbonyl-3-isocyanatononanoic acid
CID 87373943
1-isocyanatodecane-3,6-dione
CID 88718950
6,6-diisocyanatoundecane
CID 161043518
2,8-diisocyanato-2,9-bis(6-methylheptyl)decanedioic acid
CID 88505774
1-isocyanatohexane;methyl prop-2-enoate
CID 174510495
3,3,4,4-tetrafluoro-1-isocyanatononane
CID 159006949
1,6-diisocyanatohexane;propanedioic acid
CID 161161665

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2,6-diisocyanatohexanoic acid?
The IUPAC name of 2-butyl-2,6-diisocyanatohexanoic acid (CID 88773929) is 2-butyl-2,6-diisocyanatohexanoic acid.
What is the SMILES notation for 2-butyl-2,6-diisocyanatohexanoic acid?
The canonical SMILES for 2-butyl-2,6-diisocyanatohexanoic acid is CCCCC(CCCCN=C=O)(N=C=O)C(=O)O.
What is the InChIKey of 2-butyl-2,6-diisocyanatohexanoic acid?
The InChIKey is GXWFXBIWAARXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-2-3-6-12(11(17)18,14-10-16)7-4-5-8-13-9-15/h2-8H2,1H3,(H,17,18).
What are the key properties of 2-butyl-2,6-diisocyanatohexanoic acid?
2-butyl-2,6-diisocyanatohexanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2,6-diisocyanatohexanoic acid is sourced from PubChem (CID 88773929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).