2-isocyanatopropyl hexanoate

C10H17NO3 — CID 174637907

IUPAC2-isocyanatopropyl hexanoate
SMILESCCCCCC(=O)OCC(C)N=C=O
InChIInChI=1S/C10H17NO3/c1-3-4-5-6-10(13)14-7-9(2)11-8-12/h9H,3-7H2,1-2H3
InChIKeyVTRKVCWIVPGQIK-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.83
Rot. Bonds7

About 2-isocyanatopropyl hexanoate

2-isocyanatopropyl hexanoate (PubChem CID 174637907) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-isocyanatopropyl hexanoate.

Molecular Properties

Compound Name2-isocyanatopropyl hexanoate
PubChem CID174637907
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-isocyanatopropyl hexanoate
SMILESCCCCCC(=O)OCC(C)N=C=O
InChIInChI=1S/C10H17NO3/c1-3-4-5-6-10(13)14-7-9(2)11-8-12/h9H,3-7H2,1-2H3
InChIKeyVTRKVCWIVPGQIK-UHFFFAOYSA-N
XLogP1.83
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
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'}

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Related Compounds

(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
2-hydroxypropyl tricosanoate
CID 102118698
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
2-methylundecyl undecanoate
CID 71429255
2-tetradecoxypropyl tetradecanoate
CID 170841381
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
2,2-diaminoethyl octadecanoate
CID 57048039
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatopropyl hexanoate?
The IUPAC name of 2-isocyanatopropyl hexanoate (CID 174637907) is 2-isocyanatopropyl hexanoate.
What is the SMILES notation for 2-isocyanatopropyl hexanoate?
The canonical SMILES for 2-isocyanatopropyl hexanoate is CCCCCC(=O)OCC(C)N=C=O.
What is the InChIKey of 2-isocyanatopropyl hexanoate?
The InChIKey is VTRKVCWIVPGQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-4-5-6-10(13)14-7-9(2)11-8-12/h9H,3-7H2,1-2H3.
What are the key properties of 2-isocyanatopropyl hexanoate?
2-isocyanatopropyl hexanoate has a molecular weight of 199.25 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatopropyl hexanoate is sourced from PubChem (CID 174637907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).