1-isocyanato-10-prop-1-enoxyundecane

C15H27NO2 — CID 151949072

IUPAC1-isocyanato-10-prop-1-enoxyundecane
SMILESCC=COC(C)CCCCCCCCCN=C=O
InChIInChI=1S/C15H27NO2/c1-3-13-18-15(2)11-9-7-5-4-6-8-10-12-16-14-17/h3,13,15H,4-12H2,1-2H3
InChIKeyTWGOKCASTUHREI-UHFFFAOYSA-N
MW253.39 g/mol
LogP4.38
Rot. Bonds12

About 1-isocyanato-10-prop-1-enoxyundecane

1-isocyanato-10-prop-1-enoxyundecane (PubChem CID 151949072) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-isocyanato-10-prop-1-enoxyundecane.

Molecular Properties

Compound Name1-isocyanato-10-prop-1-enoxyundecane
PubChem CID151949072
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name1-isocyanato-10-prop-1-enoxyundecane
SMILESCC=COC(C)CCCCCCCCCN=C=O
InChIInChI=1S/C15H27NO2/c1-3-13-18-15(2)11-9-7-5-4-6-8-10-12-16-14-17/h3,13,15H,4-12H2,1-2H3
InChIKeyTWGOKCASTUHREI-UHFFFAOYSA-N
XLogP4.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-23-methyltetracosane
CID 140840712
1-isocyanato-8-prop-1-enoxyoctane
CID 151373241
10-isocyanatodecan-2-yl prop-2-enoate
CID 141427144
diethoxy-(8-isocyanatooctan-2-yloxy)-methylsilane
CID 175410263
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
(11-isocyanato-2-methylundecyl) prop-2-enoate
CID 175571488
1,8-diisocyanato-7,8-dimethylnonane
CID 89251457
diethoxy(7-isocyanatoheptan-2-yl)silane
CID 154084037
1,6-diisocyanato-5,6-dimethylheptane
CID 3033881
(5R)-1,6-diisocyanato-5,6-dimethylheptane
CID 98466871

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-10-prop-1-enoxyundecane?
The IUPAC name of 1-isocyanato-10-prop-1-enoxyundecane (CID 151949072) is 1-isocyanato-10-prop-1-enoxyundecane.
What is the SMILES notation for 1-isocyanato-10-prop-1-enoxyundecane?
The canonical SMILES for 1-isocyanato-10-prop-1-enoxyundecane is CC=COC(C)CCCCCCCCCN=C=O.
What is the InChIKey of 1-isocyanato-10-prop-1-enoxyundecane?
The InChIKey is TWGOKCASTUHREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-3-13-18-15(2)11-9-7-5-4-6-8-10-12-16-14-17/h3,13,15H,4-12H2,1-2H3.
What are the key properties of 1-isocyanato-10-prop-1-enoxyundecane?
1-isocyanato-10-prop-1-enoxyundecane has a molecular weight of 253.39 g/mol, XLogP of 4.38, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-10-prop-1-enoxyundecane is sourced from PubChem (CID 151949072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).