oxan-2-one;5-phenylmethoxypentanoic acid

C17H24O5 — CID 159909942

IUPACoxan-2-one;5-phenylmethoxypentanoic acid
SMILESO=C(O)CCCCOCc1ccccc1.O=C1CCCCO1
InChIInChI=1S/C12H16O3.C5H8O2/c13-12(14)8-4-5-9-15-10-11-6-2-1-3-7-11;6-5-3-1-2-4-7-5/h1-3,6-7H,4-5,8-10H2,(H,13,14);1-4H2
InChIKeyNXBGGPHRKBWXLK-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.17
Rot. Bonds7

About oxan-2-one;5-phenylmethoxypentanoic acid

oxan-2-one;5-phenylmethoxypentanoic acid (PubChem CID 159909942) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is oxan-2-one;5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Nameoxan-2-one;5-phenylmethoxypentanoic acid
PubChem CID159909942
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Nameoxan-2-one;5-phenylmethoxypentanoic acid
SMILESO=C(O)CCCCOCc1ccccc1.O=C1CCCCO1
InChIInChI=1S/C12H16O3.C5H8O2/c13-12(14)8-4-5-9-15-10-11-6-2-1-3-7-11;6-5-3-1-2-4-7-5/h1-3,6-7H,4-5,8-10H2,(H,13,14);1-4H2
InChIKeyNXBGGPHRKBWXLK-UHFFFAOYSA-N
XLogP3.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
5-[(4-bromophenyl)methoxy]pentanoic acid
CID 82827863
9-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300567
12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid
CID 102122299
3-(3-phenylmethoxypropanoyl)oxolan-2-one
CID 14808515
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid
CID 169059619
methyl 8-phenylmethoxyoctanoate
CID 562206
(2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid
CID 102373802
5-(3-phenylmethoxypropanoylamino)pentanoic acid
CID 119234260
CID 162408716
CID 162408716

Frequently Asked Questions

What is the IUPAC name of oxan-2-one;5-phenylmethoxypentanoic acid?
The IUPAC name of oxan-2-one;5-phenylmethoxypentanoic acid (CID 159909942) is oxan-2-one;5-phenylmethoxypentanoic acid.
What is the SMILES notation for oxan-2-one;5-phenylmethoxypentanoic acid?
The canonical SMILES for oxan-2-one;5-phenylmethoxypentanoic acid is O=C(O)CCCCOCc1ccccc1.O=C1CCCCO1.
What is the InChIKey of oxan-2-one;5-phenylmethoxypentanoic acid?
The InChIKey is NXBGGPHRKBWXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C5H8O2/c13-12(14)8-4-5-9-15-10-11-6-2-1-3-7-11;6-5-3-1-2-4-7-5/h1-3,6-7H,4-5,8-10H2,(H,13,14);1-4H2.
What are the key properties of oxan-2-one;5-phenylmethoxypentanoic acid?
oxan-2-one;5-phenylmethoxypentanoic acid has a molecular weight of 308.37 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-one;5-phenylmethoxypentanoic acid is sourced from PubChem (CID 159909942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).