(5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylpentanoate

C25H32O5 — CID 58602309

IUPAC(5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylpentanoate
SMILESCOC(CCc1ccccc1)CC(=O)OC(CCOCc1ccccc1)CC(C)=O
InChIInChI=1S/C25H32O5/c1-20(26)17-24(15-16-29-19-22-11-7-4-8-12-22)30-25(27)18-23(28-2)14-13-21-9-5-3-6-10-21/h3-12,23-24H,13-19H2,1-2H3
InChIKeyCCXVTXLSGWXHQR-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.52
Rot. Bonds14

About (5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylpentanoate

(5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylpentanoate (PubChem CID 58602309) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is (5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylpentanoate.

Molecular Properties

Compound Name(5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylpentanoate
PubChem CID58602309
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylpentanoate
SMILESCOC(CCc1ccccc1)CC(=O)OC(CCOCc1ccccc1)CC(C)=O
InChIInChI=1S/C25H32O5/c1-20(26)17-24(15-16-29-19-22-11-7-4-8-12-22)30-25(27)18-23(28-2)14-13-21-9-5-3-6-10-21/h3-12,23-24H,13-19H2,1-2H3
InChIKeyCCXVTXLSGWXHQR-UHFFFAOYSA-N
XLogP4.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methane;4-methoxy-5-phenylmethoxypentan-2-one
CID 159731500
(4R)-4-(2-phenylmethoxyethyl)hex-5-en-2-one
CID 134968478
2-phenylmethoxyethyl 3-oxobutanoate
CID 14025141
methyl 2-chloro-4-phenylmethoxybutanoate
CID 121009270
(3S)-1-[(4-methoxyphenyl)methoxy]-5-phenylpentan-3-ol
CID 20758158
6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid
CID 158816498
2-methoxy-3-(2-phenylmethoxyethoxy)propanoic acid
CID 134423784
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
[1-cyclohexyl-4-[1-(4-ethenylphenyl)-5-oxohexan-3-yl]oxy-4-oxobutan-2-yl] 3-methoxypentanoate
CID 59109699
[(3R,5S)-5-benzoyloxy-7-methoxy-7-oxo-1-phenylheptan-3-yl] benzoate
CID 11753995
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635

Frequently Asked Questions

What is the IUPAC name of (5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylpentanoate?
The IUPAC name of (5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylpentanoate (CID 58602309) is (5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylpentanoate.
What is the SMILES notation for (5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylpentanoate?
The canonical SMILES for (5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylpentanoate is COC(CCc1ccccc1)CC(=O)OC(CCOCc1ccccc1)CC(C)=O.
What is the InChIKey of (5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylpentanoate?
The InChIKey is CCXVTXLSGWXHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c1-20(26)17-24(15-16-29-19-22-11-7-4-8-12-22)30-25(27)18-23(28-2)14-13-21-9-5-3-6-10-21/h3-12,23-24H,13-19H2,1-2H3.
What are the key properties of (5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylpentanoate?
(5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylpentanoate has a molecular weight of 412.53 g/mol, XLogP of 4.52, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylpentanoate is sourced from PubChem (CID 58602309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).