1,1,1,7-tetraisocyanatododecane

C16H22N4O4 — CID 150641098

IUPAC1,1,1,7-tetraisocyanatododecane
SMILESCCCCCC(CCCCCC(N=C=O)(N=C=O)N=C=O)N=C=O
InChIInChI=1S/C16H22N4O4/c1-2-3-5-8-15(17-11-21)9-6-4-7-10-16(18-12-22,19-13-23)20-14-24/h15H,2-10H2,1H3
InChIKeyIZXQHIYLPKUDSM-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.88
Rot. Bonds14

About 1,1,1,7-tetraisocyanatododecane

1,1,1,7-tetraisocyanatododecane (PubChem CID 150641098) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 1,1,1,7-tetraisocyanatododecane.

Molecular Properties

Compound Name1,1,1,7-tetraisocyanatododecane
PubChem CID150641098
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name1,1,1,7-tetraisocyanatododecane
SMILESCCCCCC(CCCCCC(N=C=O)(N=C=O)N=C=O)N=C=O
InChIInChI=1S/C16H22N4O4/c1-2-3-5-8-15(17-11-21)9-6-4-7-10-16(18-12-22,19-13-23)20-14-24/h15H,2-10H2,1H3
InChIKeyIZXQHIYLPKUDSM-UHFFFAOYSA-N
XLogP2.88
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

5-isocyanatononane
CID 153403979
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane
CID 100924586
(7S)-1,7-diisocyanatoundecane
CID 89383286
6,6-diisocyanatopentadecane
CID 141432192
4-isocyanatononadecyl cyanate
CID 162472649
6,6-diisocyanatoundecane
CID 161043518
4-isocyanatoheptane
CID 22102269
(2S)-2-isocyanatooctane
CID 7018274
9-bromo-10-isocyanatononadecane
CID 139935106
2-isocyanato-2-methylpropane;octane
CID 19005108
3,7-diisocyanatononane
CID 146172232
2-isocyanatoheptyl prop-2-enoate
CID 137478345

Frequently Asked Questions

What is the IUPAC name of 1,1,1,7-tetraisocyanatododecane?
The IUPAC name of 1,1,1,7-tetraisocyanatododecane (CID 150641098) is 1,1,1,7-tetraisocyanatododecane.
What is the SMILES notation for 1,1,1,7-tetraisocyanatododecane?
The canonical SMILES for 1,1,1,7-tetraisocyanatododecane is CCCCCC(CCCCCC(N=C=O)(N=C=O)N=C=O)N=C=O.
What is the InChIKey of 1,1,1,7-tetraisocyanatododecane?
The InChIKey is IZXQHIYLPKUDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-2-3-5-8-15(17-11-21)9-6-4-7-10-16(18-12-22,19-13-23)20-14-24/h15H,2-10H2,1H3.
What are the key properties of 1,1,1,7-tetraisocyanatododecane?
1,1,1,7-tetraisocyanatododecane has a molecular weight of 334.38 g/mol, XLogP of 2.88, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,7-tetraisocyanatododecane is sourced from PubChem (CID 150641098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).