methyl (2S)-2-isocyanooctanoate

C10H17NO2 — CID 97291374

IUPACmethyl (2S)-2-isocyanooctanoate
SMILES[C-]#[N+][C@@H](CCCCCC)C(=O)OC
InChIInChI=1S/C10H17NO2/c1-4-5-6-7-8-9(11-2)10(12)13-3/h9H,4-8H2,1,3H3/t9-/m0/s1
InChIKeyRJIXWGJZEMHORO-VIFPVBQESA-N
MW183.25 g/mol
LogP2.42
Rot. Bonds6

About methyl (2S)-2-isocyanooctanoate

methyl (2S)-2-isocyanooctanoate (PubChem CID 97291374) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl (2S)-2-isocyanooctanoate.

Molecular Properties

Compound Namemethyl (2S)-2-isocyanooctanoate
PubChem CID97291374
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl (2S)-2-isocyanooctanoate
SMILES[C-]#[N+][C@@H](CCCCCC)C(=O)OC
InChIInChI=1S/C10H17NO2/c1-4-5-6-7-8-9(11-2)10(12)13-3/h9H,4-8H2,1,3H3/t9-/m0/s1
InChIKeyRJIXWGJZEMHORO-VIFPVBQESA-N
XLogP2.42
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl 2-undecyltridecanoate
CID 176610383
methyl (2S,3R)-2,3-dihydroxydodecanoate
CID 11806949
methyl (2S,3R)-2,3-dihydroxyhexadecanoate
CID 101007980
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl 2-aminoheptadecanoate
CID 140839752
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
methyl 2-propyltetradecanoate
CID 174361538

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-isocyanooctanoate?
The IUPAC name of methyl (2S)-2-isocyanooctanoate (CID 97291374) is methyl (2S)-2-isocyanooctanoate.
What is the SMILES notation for methyl (2S)-2-isocyanooctanoate?
The canonical SMILES for methyl (2S)-2-isocyanooctanoate is [C-]#[N+][C@@H](CCCCCC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-isocyanooctanoate?
The InChIKey is RJIXWGJZEMHORO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-5-6-7-8-9(11-2)10(12)13-3/h9H,4-8H2,1,3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-isocyanooctanoate?
methyl (2S)-2-isocyanooctanoate has a molecular weight of 183.25 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-isocyanooctanoate is sourced from PubChem (CID 97291374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).