ethyl 2-nitrosooctadec-9-enoate

C20H37NO3 — CID 54086288

IUPACethyl 2-nitrosooctadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCC(N=O)C(=O)OCC
InChIInChI=1S/C20H37NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21-23)20(22)24-4-2/h11-12,19H,3-10,13-18H2,1-2H3
InChIKeyMQSGQJAKPRKSGU-UHFFFAOYSA-N
MW339.52 g/mol
LogP6.33
Rot. Bonds17

About ethyl 2-nitrosooctadec-9-enoate

ethyl 2-nitrosooctadec-9-enoate (PubChem CID 54086288) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is ethyl 2-nitrosooctadec-9-enoate.

Molecular Properties

Compound Nameethyl 2-nitrosooctadec-9-enoate
PubChem CID54086288
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Nameethyl 2-nitrosooctadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCC(N=O)C(=O)OCC
InChIInChI=1S/C20H37NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21-23)20(22)24-4-2/h11-12,19H,3-10,13-18H2,1-2H3
InChIKeyMQSGQJAKPRKSGU-UHFFFAOYSA-N
XLogP6.33
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitrosooctadec-9-enoate?
The IUPAC name of ethyl 2-nitrosooctadec-9-enoate (CID 54086288) is ethyl 2-nitrosooctadec-9-enoate.
What is the SMILES notation for ethyl 2-nitrosooctadec-9-enoate?
The canonical SMILES for ethyl 2-nitrosooctadec-9-enoate is CCCCCCCCC=CCCCCCCC(N=O)C(=O)OCC.
What is the InChIKey of ethyl 2-nitrosooctadec-9-enoate?
The InChIKey is MQSGQJAKPRKSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21-23)20(22)24-4-2/h11-12,19H,3-10,13-18H2,1-2H3.
What are the key properties of ethyl 2-nitrosooctadec-9-enoate?
ethyl 2-nitrosooctadec-9-enoate has a molecular weight of 339.52 g/mol, XLogP of 6.33, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitrosooctadec-9-enoate is sourced from PubChem (CID 54086288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).