methyl (E,7R)-4,10-dioxo-7-propan-2-ylundec-5-enoate

C15H24O4 — CID 139590896

IUPACmethyl (E,7R)-4,10-dioxo-7-propan-2-ylundec-5-enoate
SMILESCOC(=O)CCC(=O)/C=C/[C@H](CCC(C)=O)C(C)C
InChIInChI=1S/C15H24O4/c1-11(2)13(6-5-12(3)16)7-8-14(17)9-10-15(18)19-4/h7-8,11,13H,5-6,9-10H2,1-4H3/b8-7+/t13-/m0/s1
InChIKeyOIOHFXVFNXRYPX-GWJCSSMESA-N
MW268.35 g/mol
LogP2.71
Rot. Bonds9

About methyl (E,7R)-4,10-dioxo-7-propan-2-ylundec-5-enoate

methyl (E,7R)-4,10-dioxo-7-propan-2-ylundec-5-enoate (PubChem CID 139590896) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl (E,7R)-4,10-dioxo-7-propan-2-ylundec-5-enoate.

Molecular Properties

Compound Namemethyl (E,7R)-4,10-dioxo-7-propan-2-ylundec-5-enoate
PubChem CID139590896
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namemethyl (E,7R)-4,10-dioxo-7-propan-2-ylundec-5-enoate
SMILESCOC(=O)CCC(=O)/C=C/[C@H](CCC(C)=O)C(C)C
InChIInChI=1S/C15H24O4/c1-11(2)13(6-5-12(3)16)7-8-14(17)9-10-15(18)19-4/h7-8,11,13H,5-6,9-10H2,1-4H3/b8-7+/t13-/m0/s1
InChIKeyOIOHFXVFNXRYPX-GWJCSSMESA-N
XLogP2.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,7R)-4,10-dioxo-7-propan-2-ylundec-5-enoate?
The IUPAC name of methyl (E,7R)-4,10-dioxo-7-propan-2-ylundec-5-enoate (CID 139590896) is methyl (E,7R)-4,10-dioxo-7-propan-2-ylundec-5-enoate.
What is the SMILES notation for methyl (E,7R)-4,10-dioxo-7-propan-2-ylundec-5-enoate?
The canonical SMILES for methyl (E,7R)-4,10-dioxo-7-propan-2-ylundec-5-enoate is COC(=O)CCC(=O)/C=C/[C@H](CCC(C)=O)C(C)C.
What is the InChIKey of methyl (E,7R)-4,10-dioxo-7-propan-2-ylundec-5-enoate?
The InChIKey is OIOHFXVFNXRYPX-GWJCSSMESA-N. The full InChI is InChI=1S/C15H24O4/c1-11(2)13(6-5-12(3)16)7-8-14(17)9-10-15(18)19-4/h7-8,11,13H,5-6,9-10H2,1-4H3/b8-7+/t13-/m0/s1.
What are the key properties of methyl (E,7R)-4,10-dioxo-7-propan-2-ylundec-5-enoate?
methyl (E,7R)-4,10-dioxo-7-propan-2-ylundec-5-enoate has a molecular weight of 268.35 g/mol, XLogP of 2.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,7R)-4,10-dioxo-7-propan-2-ylundec-5-enoate is sourced from PubChem (CID 139590896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).