13-isocyanatotridecan-1-ol

C14H27NO2 — CID 87683685

IUPAC13-isocyanatotridecan-1-ol
SMILESO=C=NCCCCCCCCCCCCCO
InChIInChI=1S/C14H27NO2/c16-13-11-9-7-5-3-1-2-4-6-8-10-12-15-14-17/h16H,1-13H2
InChIKeyQXTUIBKNDYDVSQ-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.61
Rot. Bonds13

About 13-isocyanatotridecan-1-ol

13-isocyanatotridecan-1-ol (PubChem CID 87683685) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 13-isocyanatotridecan-1-ol.

Molecular Properties

Compound Name13-isocyanatotridecan-1-ol
PubChem CID87683685
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name13-isocyanatotridecan-1-ol
SMILESO=C=NCCCCCCCCCCCCCO
InChIInChI=1S/C14H27NO2/c16-13-11-9-7-5-3-1-2-4-6-8-10-12-15-14-17/h16H,1-13H2
InChIKeyQXTUIBKNDYDVSQ-UHFFFAOYSA-N
XLogP3.61
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
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

14-isocyanatotetradecan-1-ol
CID 87683620
9-isocyanatononan-1-ol
CID 87686288
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
dichloro(37-isocyanatoheptatriacontyl)silane
CID 173136579
N-(6-isocyanatohexyliminomethylidene)hydroxylamine
CID 23284146
dichloro(15-isocyanatopentadecyl)silane
CID 173135794
dichloro(13-isocyanatotridecyl)silane
CID 173136330
1,11-diisocyanatoundecan-6-one
CID 102249714
1-chloro-7-isocyanatoheptane
CID 19019022
1-fluoro-14-isocyanatotetradecane
CID 171060665

Frequently Asked Questions

What is the IUPAC name of 13-isocyanatotridecan-1-ol?
The IUPAC name of 13-isocyanatotridecan-1-ol (CID 87683685) is 13-isocyanatotridecan-1-ol.
What is the SMILES notation for 13-isocyanatotridecan-1-ol?
The canonical SMILES for 13-isocyanatotridecan-1-ol is O=C=NCCCCCCCCCCCCCO.
What is the InChIKey of 13-isocyanatotridecan-1-ol?
The InChIKey is QXTUIBKNDYDVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c16-13-11-9-7-5-3-1-2-4-6-8-10-12-15-14-17/h16H,1-13H2.
What are the key properties of 13-isocyanatotridecan-1-ol?
13-isocyanatotridecan-1-ol has a molecular weight of 241.37 g/mol, XLogP of 3.61, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-isocyanatotridecan-1-ol is sourced from PubChem (CID 87683685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).