isocyanic acid;octyl prop-2-enoate

C12H21NO3 — CID 172701484

IUPACisocyanic acid;octyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCC.N=C=O
InChIInChI=1S/C11H20O2.CHNO/c1-3-5-6-7-8-9-10-13-11(12)4-2;2-1-3/h4H,2-3,5-10H2,1H3;2H
InChIKeyDAGUHEHRNLITAZ-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.98
Rot. Bonds8

About isocyanic acid;octyl prop-2-enoate

isocyanic acid;octyl prop-2-enoate (PubChem CID 172701484) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is isocyanic acid;octyl prop-2-enoate.

Molecular Properties

Compound Nameisocyanic acid;octyl prop-2-enoate
PubChem CID172701484
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameisocyanic acid;octyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCC.N=C=O
InChIInChI=1S/C11H20O2.CHNO/c1-3-5-6-7-8-9-10-13-11(12)4-2;2-1-3/h4H,2-3,5-10H2,1H3;2H
InChIKeyDAGUHEHRNLITAZ-UHFFFAOYSA-N
XLogP2.98
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
azane;octyl prop-2-enoate
CID 175482602
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
chloroethene;octyl prop-2-enoate
CID 87386135
5-hexoxypentyl prop-2-enoate
CID 141336215

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;octyl prop-2-enoate?
The IUPAC name of isocyanic acid;octyl prop-2-enoate (CID 172701484) is isocyanic acid;octyl prop-2-enoate.
What is the SMILES notation for isocyanic acid;octyl prop-2-enoate?
The canonical SMILES for isocyanic acid;octyl prop-2-enoate is C=CC(=O)OCCCCCCCC.N=C=O.
What is the InChIKey of isocyanic acid;octyl prop-2-enoate?
The InChIKey is DAGUHEHRNLITAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.CHNO/c1-3-5-6-7-8-9-10-13-11(12)4-2;2-1-3/h4H,2-3,5-10H2,1H3;2H.
What are the key properties of isocyanic acid;octyl prop-2-enoate?
isocyanic acid;octyl prop-2-enoate has a molecular weight of 227.30 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;octyl prop-2-enoate is sourced from PubChem (CID 172701484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).