1-isocyanato-8-prop-1-enoxyoctane

C12H21NO2 — CID 151373241

IUPAC1-isocyanato-8-prop-1-enoxyoctane
SMILESCC=COCCCCCCCCN=C=O
InChIInChI=1S/C12H21NO2/c1-2-10-15-11-8-6-4-3-5-7-9-13-12-14/h2,10H,3-9,11H2,1H3
InChIKeyOQWSYJWUOZCWKN-UHFFFAOYSA-N
MW211.30 g/mol
LogP3.21
Rot. Bonds10

About 1-isocyanato-8-prop-1-enoxyoctane

1-isocyanato-8-prop-1-enoxyoctane (PubChem CID 151373241) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-isocyanato-8-prop-1-enoxyoctane.

Molecular Properties

Compound Name1-isocyanato-8-prop-1-enoxyoctane
PubChem CID151373241
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-isocyanato-8-prop-1-enoxyoctane
SMILESCC=COCCCCCCCCN=C=O
InChIInChI=1S/C12H21NO2/c1-2-10-15-11-8-6-4-3-5-7-9-13-12-14/h2,10H,3-9,11H2,1H3
InChIKeyOQWSYJWUOZCWKN-UHFFFAOYSA-N
XLogP3.21
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 53.21
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

1,10-bis(prop-1-enoxy)decane
CID 54271291
1-[(Z)-prop-1-enoxy]-4-[(E)-prop-1-enoxy]butane
CID 131862355
5-isocyanatopentoxysilane
CID 123538947
1-isocyanato-6-(6-isocyanatohexoxy)hexane
CID 139782672
5-isocyanatopentyl (E)-but-2-enoate
CID 87826834
1-isocyanato-10-prop-1-enoxyundecane
CID 151949072
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
4-isocyanatobutyl (E)-but-2-enoate
CID 87560127
1-isocyanato-7-propoxyheptane
CID 155127883
1-prop-1-enoxydecane
CID 54116737
1-isocyanato-4-(trifluoromethoxy)butane
CID 91926873

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-8-prop-1-enoxyoctane?
The IUPAC name of 1-isocyanato-8-prop-1-enoxyoctane (CID 151373241) is 1-isocyanato-8-prop-1-enoxyoctane.
What is the SMILES notation for 1-isocyanato-8-prop-1-enoxyoctane?
The canonical SMILES for 1-isocyanato-8-prop-1-enoxyoctane is CC=COCCCCCCCCN=C=O.
What is the InChIKey of 1-isocyanato-8-prop-1-enoxyoctane?
The InChIKey is OQWSYJWUOZCWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-10-15-11-8-6-4-3-5-7-9-13-12-14/h2,10H,3-9,11H2,1H3.
What are the key properties of 1-isocyanato-8-prop-1-enoxyoctane?
1-isocyanato-8-prop-1-enoxyoctane has a molecular weight of 211.30 g/mol, XLogP of 3.21, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-8-prop-1-enoxyoctane is sourced from PubChem (CID 151373241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).