1,15-diisocyanatopentadecane

C17H30N2O2 — CID 14454785

IUPAC1,15-diisocyanatopentadecane
SMILESO=C=NCCCCCCCCCCCCCCCN=C=O
InChIInChI=1S/C17H30N2O2/c20-16-18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19-17-21/h1-15H2
InChIKeyMDZUBPKPKVUHNW-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.73
Rot. Bonds16

About 1,15-diisocyanatopentadecane

1,15-diisocyanatopentadecane (PubChem CID 14454785) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1,15-diisocyanatopentadecane.

Molecular Properties

Compound Name1,15-diisocyanatopentadecane
PubChem CID14454785
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name1,15-diisocyanatopentadecane
SMILESO=C=NCCCCCCCCCCCCCCCN=C=O
InChIInChI=1S/C17H30N2O2/c20-16-18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19-17-21/h1-15H2
InChIKeyMDZUBPKPKVUHNW-UHFFFAOYSA-N
XLogP4.73
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1,15-diisocyanatopentadecane?
The IUPAC name of 1,15-diisocyanatopentadecane (CID 14454785) is 1,15-diisocyanatopentadecane.
What is the SMILES notation for 1,15-diisocyanatopentadecane?
The canonical SMILES for 1,15-diisocyanatopentadecane is O=C=NCCCCCCCCCCCCCCCN=C=O.
What is the InChIKey of 1,15-diisocyanatopentadecane?
The InChIKey is MDZUBPKPKVUHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c20-16-18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19-17-21/h1-15H2.
What are the key properties of 1,15-diisocyanatopentadecane?
1,15-diisocyanatopentadecane has a molecular weight of 294.44 g/mol, XLogP of 4.73, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,15-diisocyanatopentadecane is sourced from PubChem (CID 14454785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).