5-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6-methylheptanoic acid

C12H20O5 — CID 10705442

IUPAC5-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6-methylheptanoic acid
SMILESCOC(=O)/C=C/OC(CCCC(=O)O)C(C)C
InChIInChI=1S/C12H20O5/c1-9(2)10(5-4-6-11(13)14)17-8-7-12(15)16-3/h7-10H,4-6H2,1-3H3,(H,13,14)/b8-7+
InChIKeyWBMMDFDQQDUEGM-BQYQJAHWSA-N
MW244.29 g/mol
LogP1.97
Rot. Bonds8

About 5-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6-methylheptanoic acid

5-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6-methylheptanoic acid (PubChem CID 10705442) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 5-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6-methylheptanoic acid.

Molecular Properties

Compound Name5-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6-methylheptanoic acid
PubChem CID10705442
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name5-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6-methylheptanoic acid
SMILESCOC(=O)/C=C/OC(CCCC(=O)O)C(C)C
InChIInChI=1S/C12H20O5/c1-9(2)10(5-4-6-11(13)14)17-8-7-12(15)16-3/h7-10H,4-6H2,1-3H3,(H,13,14)/b8-7+
InChIKeyWBMMDFDQQDUEGM-BQYQJAHWSA-N
XLogP1.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-methoxy-3-oxoprop-1-enoxy]pentanoic acid
CID 10655710
2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid
CID 145267692
2-methylbutane-1,1-diol;pentanedioic acid
CID 175217701
methyl (E)-3-methoxycarbonyloxyprop-2-enoate
CID 20657005
5-chlorohexanoic acid
CID 18541668
5-(propan-2-ylamino)hexanoic acid
CID 82848277
methoxymethane;16-methylheptadecanoic acid
CID 175921970
5-methoxycarbonylheptanoic acid
CID 174416227
19-methoxy-18-methyl-19-oxononadecanoic acid
CID 89462442
5-hydroxy-5-(2-methylbutylamino)pentanoic acid;methane
CID 161485798
methyl (E)-4-hydroxyoct-2-enoate
CID 12872059
methyl (E)-7-hydroxyoct-2-enoate
CID 11062875

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6-methylheptanoic acid?
The IUPAC name of 5-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6-methylheptanoic acid (CID 10705442) is 5-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6-methylheptanoic acid.
What is the SMILES notation for 5-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6-methylheptanoic acid?
The canonical SMILES for 5-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6-methylheptanoic acid is COC(=O)/C=C/OC(CCCC(=O)O)C(C)C.
What is the InChIKey of 5-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6-methylheptanoic acid?
The InChIKey is WBMMDFDQQDUEGM-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H20O5/c1-9(2)10(5-4-6-11(13)14)17-8-7-12(15)16-3/h7-10H,4-6H2,1-3H3,(H,13,14)/b8-7+.
What are the key properties of 5-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6-methylheptanoic acid?
5-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6-methylheptanoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6-methylheptanoic acid is sourced from PubChem (CID 10705442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).