methyl (2S)-2-isocyanatooctanoate

C10H17NO3 — CID 145435405

IUPACmethyl (2S)-2-isocyanatooctanoate
SMILESCCCCCC[C@H](N=C=O)C(=O)OC
InChIInChI=1S/C10H17NO3/c1-3-4-5-6-7-9(11-8-12)10(13)14-2/h9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyQRUBGLRBOHPOSE-VIFPVBQESA-N
MW199.25 g/mol
LogP1.83
Rot. Bonds7

About methyl (2S)-2-isocyanatooctanoate

methyl (2S)-2-isocyanatooctanoate (PubChem CID 145435405) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl (2S)-2-isocyanatooctanoate.

Molecular Properties

Compound Namemethyl (2S)-2-isocyanatooctanoate
PubChem CID145435405
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl (2S)-2-isocyanatooctanoate
SMILESCCCCCC[C@H](N=C=O)C(=O)OC
InChIInChI=1S/C10H17NO3/c1-3-4-5-6-7-9(11-8-12)10(13)14-2/h9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyQRUBGLRBOHPOSE-VIFPVBQESA-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

methyl 2-isocyanatononanoate
CID 141217801
methyl 2-isocyanatohexanoate
CID 22163534
ethyl 2-isocyanatohexanoate
CID 86762632
1-ethoxy-3-isocyanatooctan-2-one
CID 156517045
tert-butyl 2-isocyanatoheptanoate
CID 72558568
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
ethyl 2,6-diisocyanatohexanoate
CID 10013919
ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
prop-2-enyl 2-isocyanatohexanoate
CID 22163533
methyl 2-undecyltridecanoate
CID 176610383
1,1-diisocyanatohexane;hydrogen peroxide
CID 174421669
dimethyl 2-dodecylpropanedioate
CID 158514957

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-isocyanatooctanoate?
The IUPAC name of methyl (2S)-2-isocyanatooctanoate (CID 145435405) is methyl (2S)-2-isocyanatooctanoate.
What is the SMILES notation for methyl (2S)-2-isocyanatooctanoate?
The canonical SMILES for methyl (2S)-2-isocyanatooctanoate is CCCCCC[C@H](N=C=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-isocyanatooctanoate?
The InChIKey is QRUBGLRBOHPOSE-VIFPVBQESA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-4-5-6-7-9(11-8-12)10(13)14-2/h9H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-isocyanatooctanoate?
methyl (2S)-2-isocyanatooctanoate 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 methyl (2S)-2-isocyanatooctanoate is sourced from PubChem (CID 145435405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).