methyl (E)-3-hexyl-6-oxoundec-2-enoate

C18H32O3 — CID 102321149

IUPACmethyl (E)-3-hexyl-6-oxoundec-2-enoate
SMILESCCCCCC/C(=C\C(=O)OC)CCC(=O)CCCCC
InChIInChI=1S/C18H32O3/c1-4-6-8-10-11-16(15-18(20)21-3)13-14-17(19)12-9-7-5-2/h15H,4-14H2,1-3H3/b16-15+
InChIKeyMYLWFNIWWVGJIX-FOCLMDBBSA-N
MW296.45 g/mol
LogP4.99
Rot. Bonds13

About methyl (E)-3-hexyl-6-oxoundec-2-enoate

methyl (E)-3-hexyl-6-oxoundec-2-enoate (PubChem CID 102321149) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is methyl (E)-3-hexyl-6-oxoundec-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hexyl-6-oxoundec-2-enoate
PubChem CID102321149
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Namemethyl (E)-3-hexyl-6-oxoundec-2-enoate
SMILESCCCCCC/C(=C\C(=O)OC)CCC(=O)CCCCC
InChIInChI=1S/C18H32O3/c1-4-6-8-10-11-16(15-18(20)21-3)13-14-17(19)12-9-7-5-2/h15H,4-14H2,1-3H3/b16-15+
InChIKeyMYLWFNIWWVGJIX-FOCLMDBBSA-N
XLogP4.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-hexyl-6-oxoundec-2-enoate?
The IUPAC name of methyl (E)-3-hexyl-6-oxoundec-2-enoate (CID 102321149) is methyl (E)-3-hexyl-6-oxoundec-2-enoate.
What is the SMILES notation for methyl (E)-3-hexyl-6-oxoundec-2-enoate?
The canonical SMILES for methyl (E)-3-hexyl-6-oxoundec-2-enoate is CCCCCC/C(=C\C(=O)OC)CCC(=O)CCCCC.
What is the InChIKey of methyl (E)-3-hexyl-6-oxoundec-2-enoate?
The InChIKey is MYLWFNIWWVGJIX-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H32O3/c1-4-6-8-10-11-16(15-18(20)21-3)13-14-17(19)12-9-7-5-2/h15H,4-14H2,1-3H3/b16-15+.
What are the key properties of methyl (E)-3-hexyl-6-oxoundec-2-enoate?
methyl (E)-3-hexyl-6-oxoundec-2-enoate has a molecular weight of 296.45 g/mol, XLogP of 4.99, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-hexyl-6-oxoundec-2-enoate is sourced from PubChem (CID 102321149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).