1-heptoxy-1-isocyanatoheptane

C15H29NO2 — CID 175358668

IUPAC1-heptoxy-1-isocyanatoheptane
SMILESCCCCCCCOC(CCCCCC)N=C=O
InChIInChI=1S/C15H29NO2/c1-3-5-7-9-11-13-18-15(16-14-17)12-10-8-6-4-2/h15H,3-13H2,1-2H3
InChIKeyHIQXPUNWPJDHQD-UHFFFAOYSA-N
MW255.40 g/mol
LogP4.61
Rot. Bonds13

About 1-heptoxy-1-isocyanatoheptane

1-heptoxy-1-isocyanatoheptane (PubChem CID 175358668) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 1-heptoxy-1-isocyanatoheptane.

Molecular Properties

Compound Name1-heptoxy-1-isocyanatoheptane
PubChem CID175358668
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name1-heptoxy-1-isocyanatoheptane
SMILESCCCCCCCOC(CCCCCC)N=C=O
InChIInChI=1S/C15H29NO2/c1-3-5-7-9-11-13-18-15(16-14-17)12-10-8-6-4-2/h15H,3-13H2,1-2H3
InChIKeyHIQXPUNWPJDHQD-UHFFFAOYSA-N
XLogP4.61
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-isocyanato-1-propoxyheptane
CID 155127881
1-ethoxy-1-isocyanatopentane
CID 155127899
(2S)-2-isocyanatooctane
CID 7018274
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
1,1-diisocyanatohexane;hydrogen peroxide
CID 174421669
4-isocyanatononadecyl cyanate
CID 162472649
1-octan-2-yloxydecane
CID 86220707
1-nonan-2-yloxyoctadecane
CID 88815684
2-decoxyundecane
CID 151498473
1-undecan-2-yloxypentadecane
CID 174433069
1-ethoxy-1-nitrosotetradecane
CID 174268617

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-1-isocyanatoheptane?
The IUPAC name of 1-heptoxy-1-isocyanatoheptane (CID 175358668) is 1-heptoxy-1-isocyanatoheptane.
What is the SMILES notation for 1-heptoxy-1-isocyanatoheptane?
The canonical SMILES for 1-heptoxy-1-isocyanatoheptane is CCCCCCCOC(CCCCCC)N=C=O.
What is the InChIKey of 1-heptoxy-1-isocyanatoheptane?
The InChIKey is HIQXPUNWPJDHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-3-5-7-9-11-13-18-15(16-14-17)12-10-8-6-4-2/h15H,3-13H2,1-2H3.
What are the key properties of 1-heptoxy-1-isocyanatoheptane?
1-heptoxy-1-isocyanatoheptane has a molecular weight of 255.40 g/mol, XLogP of 4.61, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-1-isocyanatoheptane is sourced from PubChem (CID 175358668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).