methyl (E)-2-methylselanyloct-2-enoate

C10H18O2Se — CID 134986063

IUPACmethyl (E)-2-methylselanyloct-2-enoate
SMILESCCCCC/C=C(/[Se]C)C(=O)OC
InChIInChI=1S/C10H18O2Se/c1-4-5-6-7-8-9(13-3)10(11)12-2/h8H,4-7H2,1-3H3/b9-8+
InChIKeyNDPSOCQQCBGOOP-CMDGGOBGSA-N
MW249.21 g/mol
LogP2.38
Rot. Bonds6

About methyl (E)-2-methylselanyloct-2-enoate

methyl (E)-2-methylselanyloct-2-enoate (PubChem CID 134986063) has the molecular formula C10H18O2Se and a molecular weight of 249.21 g/mol. Its IUPAC name is methyl (E)-2-methylselanyloct-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methylselanyloct-2-enoate
PubChem CID134986063
Molecular FormulaC10H18O2Se
Molecular Weight249.21 g/mol
Exact Mass250.05
IUPAC Namemethyl (E)-2-methylselanyloct-2-enoate
SMILESCCCCC/C=C(/[Se]C)C(=O)OC
InChIInChI=1S/C10H18O2Se/c1-4-5-6-7-8-9(13-3)10(11)12-2/h8H,4-7H2,1-3H3/b9-8+
InChIKeyNDPSOCQQCBGOOP-CMDGGOBGSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl (E)-2-heptenoate
CID 5358363
Methyl 2-nonenoate
CID 5368076
Methyl oct-2-enoate
CID 5364532
Methyl 2,4-decadienoate, (2E,4Z)-
CID 6436336
Ethyl 2-octenoate, (2E)-
CID 5364399
2-Octenoic acid, methyl ester
CID 61313
Methyl dec-2-enoate
CID 81834
Butyl oct-2-enoate
CID 93661
Methyl 2-decenoate
CID 5368064
2-Dodecenoic acid, methyl ester, (2E)-
CID 637723
2-Octenoic acid, methyl ester, (2Z)-
CID 11040937
Ethyl (2Z)-oct-2-enoate
CID 5352768

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methylselanyloct-2-enoate?
The IUPAC name of methyl (E)-2-methylselanyloct-2-enoate (CID 134986063) is methyl (E)-2-methylselanyloct-2-enoate.
What is the SMILES notation for methyl (E)-2-methylselanyloct-2-enoate?
The canonical SMILES for methyl (E)-2-methylselanyloct-2-enoate is CCCCC/C=C(/[Se]C)C(=O)OC.
What is the InChIKey of methyl (E)-2-methylselanyloct-2-enoate?
The InChIKey is NDPSOCQQCBGOOP-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H18O2Se/c1-4-5-6-7-8-9(13-3)10(11)12-2/h8H,4-7H2,1-3H3/b9-8+.
What are the key properties of methyl (E)-2-methylselanyloct-2-enoate?
methyl (E)-2-methylselanyloct-2-enoate has a molecular weight of 249.21 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methylselanyloct-2-enoate is sourced from PubChem (CID 134986063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).