ethyl (2S)-2,6-diisocyanatohexanoate

C10H14N2O4 — CID 71440643

IUPACethyl (2S)-2,6-diisocyanatohexanoate
SMILESCCOC(=O)[C@H](CCCCN=C=O)N=C=O
InChIInChI=1S/C10H14N2O4/c1-2-16-10(15)9(12-8-14)5-3-4-6-11-7-13/h9H,2-6H2,1H3/t9-/m0/s1
InChIKeyIGWTZHMYJZZIGC-VIFPVBQESA-N
MW226.23 g/mol
LogP0.76
Rot. Bonds8

About ethyl (2S)-2,6-diisocyanatohexanoate

ethyl (2S)-2,6-diisocyanatohexanoate (PubChem CID 71440643) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is ethyl (2S)-2,6-diisocyanatohexanoate.

Molecular Properties

Compound Nameethyl (2S)-2,6-diisocyanatohexanoate
PubChem CID71440643
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Nameethyl (2S)-2,6-diisocyanatohexanoate
SMILESCCOC(=O)[C@H](CCCCN=C=O)N=C=O
InChIInChI=1S/C10H14N2O4/c1-2-16-10(15)9(12-8-14)5-3-4-6-11-7-13/h9H,2-6H2,1H3/t9-/m0/s1
InChIKeyIGWTZHMYJZZIGC-VIFPVBQESA-N
XLogP0.76
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 2,6-diisocyanatohexanoate
CID 10013919
iodomethyl 2,6-diisocyanatohexanoate
CID 167158170
ethyl 2-isocyanatohexanoate
CID 86762632
ethyl (2S)-6-azido-2-isocyanatohexanoate
CID 158679122
bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid
CID 175056292
methyl (2S)-2-isocyanatooctanoate
CID 145435405
methyl 2-isocyanatononanoate
CID 141217801
methyl 2-isocyanatohexanoate
CID 22163534
2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate
CID 20603651
tert-butyl 2-isocyanatoheptanoate
CID 72558568
prop-2-enyl 2-isocyanatohexanoate
CID 22163533
(7S)-1,7-diisocyanatoundecane
CID 89383286

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2,6-diisocyanatohexanoate?
The IUPAC name of ethyl (2S)-2,6-diisocyanatohexanoate (CID 71440643) is ethyl (2S)-2,6-diisocyanatohexanoate.
What is the SMILES notation for ethyl (2S)-2,6-diisocyanatohexanoate?
The canonical SMILES for ethyl (2S)-2,6-diisocyanatohexanoate is CCOC(=O)[C@H](CCCCN=C=O)N=C=O.
What is the InChIKey of ethyl (2S)-2,6-diisocyanatohexanoate?
The InChIKey is IGWTZHMYJZZIGC-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14N2O4/c1-2-16-10(15)9(12-8-14)5-3-4-6-11-7-13/h9H,2-6H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-2,6-diisocyanatohexanoate?
ethyl (2S)-2,6-diisocyanatohexanoate has a molecular weight of 226.23 g/mol, XLogP of 0.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2,6-diisocyanatohexanoate is sourced from PubChem (CID 71440643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).