3-acetyl-4-methoxy-6-phenoxyhexanoic acid;deuterium monohydride;methane;4-methoxy-6-phenoxyhexan-2-one

C29H44O8 — CID 161036943

IUPAC3-acetyl-4-methoxy-6-phenoxyhexanoic acid;deuterium monohydride;methane;4-methoxy-6-phenoxyhexan-2-one
SMILESC.COC(CCOc1ccccc1)C(CC(=O)O)C(C)=O.COC(CCOc1ccccc1)CC(C)=O.[H][2H]
InChIInChI=1S/C15H20O5.C13H18O3.CH4.H2/c1-11(16)13(10-15(17)18)14(19-2)8-9-20-12-6-4-3-5-7-12;1-11(14)10-13(15-2)8-9-16-12-6-4-3-5-7-12;;/h3-7,13-14H,8-10H2,1-2H3,(H,17,18);3-7,13H,8-10H2,1-2H3;1H4;1H/i;;;1+1
InChIKeyUAJKNCRIRNULMK-SGNQUONSSA-N
MW521.67 g/mol
LogP5.48
Rot. Bonds16

About 3-acetyl-4-methoxy-6-phenoxyhexanoic acid;deuterium monohydride;methane;4-methoxy-6-phenoxyhexan-2-one

3-acetyl-4-methoxy-6-phenoxyhexanoic acid;deuterium monohydride;methane;4-methoxy-6-phenoxyhexan-2-one (PubChem CID 161036943) has the molecular formula C29H44O8 and a molecular weight of 521.67 g/mol. Its IUPAC name is 3-acetyl-4-methoxy-6-phenoxyhexanoic acid;deuterium monohydride;methane;4-methoxy-6-phenoxyhexan-2-one.

Molecular Properties

Compound Name3-acetyl-4-methoxy-6-phenoxyhexanoic acid;deuterium monohydride;methane;4-methoxy-6-phenoxyhexan-2-one
PubChem CID161036943
Molecular FormulaC29H44O8
Molecular Weight521.67 g/mol
Exact Mass521.31
IUPAC Name3-acetyl-4-methoxy-6-phenoxyhexanoic acid;deuterium monohydride;methane;4-methoxy-6-phenoxyhexan-2-one
SMILESC.COC(CCOc1ccccc1)C(CC(=O)O)C(C)=O.COC(CCOc1ccccc1)CC(C)=O.[H][2H]
InChIInChI=1S/C15H20O5.C13H18O3.CH4.H2/c1-11(16)13(10-15(17)18)14(19-2)8-9-20-12-6-4-3-5-7-12;1-11(14)10-13(15-2)8-9-16-12-6-4-3-5-7-12;;/h3-7,13-14H,8-10H2,1-2H3,(H,17,18);3-7,13H,8-10H2,1-2H3;1H4;1H/i;;;1+1
InChIKeyUAJKNCRIRNULMK-SGNQUONSSA-N
XLogP5.48
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-methoxy-6-phenoxyhexanoic acid;deuterium monohydride;methane;4-methoxy-6-phenoxyhexan-2-one?
The IUPAC name of 3-acetyl-4-methoxy-6-phenoxyhexanoic acid;deuterium monohydride;methane;4-methoxy-6-phenoxyhexan-2-one (CID 161036943) is 3-acetyl-4-methoxy-6-phenoxyhexanoic acid;deuterium monohydride;methane;4-methoxy-6-phenoxyhexan-2-one.
What is the SMILES notation for 3-acetyl-4-methoxy-6-phenoxyhexanoic acid;deuterium monohydride;methane;4-methoxy-6-phenoxyhexan-2-one?
The canonical SMILES for 3-acetyl-4-methoxy-6-phenoxyhexanoic acid;deuterium monohydride;methane;4-methoxy-6-phenoxyhexan-2-one is C.COC(CCOc1ccccc1)C(CC(=O)O)C(C)=O.COC(CCOc1ccccc1)CC(C)=O.[H][2H].
What is the InChIKey of 3-acetyl-4-methoxy-6-phenoxyhexanoic acid;deuterium monohydride;methane;4-methoxy-6-phenoxyhexan-2-one?
The InChIKey is UAJKNCRIRNULMK-SGNQUONSSA-N. The full InChI is InChI=1S/C15H20O5.C13H18O3.CH4.H2/c1-11(16)13(10-15(17)18)14(19-2)8-9-20-12-6-4-3-5-7-12;1-11(14)10-13(15-2)8-9-16-12-6-4-3-5-7-12;;/h3-7,13-14H,8-10H2,1-2H3,(H,17,18);3-7,13H,8-10H2,1-2H3;1H4;1H/i;;;1+1.
What are the key properties of 3-acetyl-4-methoxy-6-phenoxyhexanoic acid;deuterium monohydride;methane;4-methoxy-6-phenoxyhexan-2-one?
3-acetyl-4-methoxy-6-phenoxyhexanoic acid;deuterium monohydride;methane;4-methoxy-6-phenoxyhexan-2-one has a molecular weight of 521.67 g/mol, XLogP of 5.48, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-methoxy-6-phenoxyhexanoic acid;deuterium monohydride;methane;4-methoxy-6-phenoxyhexan-2-one is sourced from PubChem (CID 161036943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).