phenyl 5-formyloxy-2-phenylpentanoate

C18H18O4 — CID 174942260

IUPACphenyl 5-formyloxy-2-phenylpentanoate
SMILESO=COCCCC(C(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O4/c19-14-21-13-7-12-17(15-8-3-1-4-9-15)18(20)22-16-10-5-2-6-11-16/h1-6,8-11,14,17H,7,12-13H2
InChIKeyOOHWDPQFTMQSTM-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.33
Rot. Bonds8

About phenyl 5-formyloxy-2-phenylpentanoate

phenyl 5-formyloxy-2-phenylpentanoate (PubChem CID 174942260) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is phenyl 5-formyloxy-2-phenylpentanoate.

Molecular Properties

Compound Namephenyl 5-formyloxy-2-phenylpentanoate
PubChem CID174942260
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namephenyl 5-formyloxy-2-phenylpentanoate
SMILESO=COCCCC(C(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O4/c19-14-21-13-7-12-17(15-8-3-1-4-9-15)18(20)22-16-10-5-2-6-11-16/h1-6,8-11,14,17H,7,12-13H2
InChIKeyOOHWDPQFTMQSTM-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-methylsulfanyl-2-phenylbutanoate
CID 174311229
formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951
(4-hydroxyphenyl) 2-(4-hydroxyphenyl)-4-phenoxybutanoate
CID 57017115
(3-hydroxy-3-phenylpropyl) formate
CID 11206132
(2,5-dihydroxy-1H-pyrrol-3-yl) 2-phenylhexanoate
CID 54134916
phenyl (2R)-2-hydroxy-2-phenylacetate
CID 15685596
phenyl 4-amino-2-hydroxybutanoate
CID 54754307
heptyl 2-phenylhexanoate
CID 67351180
butyl 2-phenyltetradecanoate
CID 70564720
phenyl 2-hydroxypentanoate
CID 141237122
4-oxo-4-phenoxy-2-phenylbutanoic acid
CID 70447338
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017

Frequently Asked Questions

What is the IUPAC name of phenyl 5-formyloxy-2-phenylpentanoate?
The IUPAC name of phenyl 5-formyloxy-2-phenylpentanoate (CID 174942260) is phenyl 5-formyloxy-2-phenylpentanoate.
What is the SMILES notation for phenyl 5-formyloxy-2-phenylpentanoate?
The canonical SMILES for phenyl 5-formyloxy-2-phenylpentanoate is O=COCCCC(C(=O)Oc1ccccc1)c1ccccc1.
What is the InChIKey of phenyl 5-formyloxy-2-phenylpentanoate?
The InChIKey is OOHWDPQFTMQSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c19-14-21-13-7-12-17(15-8-3-1-4-9-15)18(20)22-16-10-5-2-6-11-16/h1-6,8-11,14,17H,7,12-13H2.
What are the key properties of phenyl 5-formyloxy-2-phenylpentanoate?
phenyl 5-formyloxy-2-phenylpentanoate has a molecular weight of 298.34 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-formyloxy-2-phenylpentanoate is sourced from PubChem (CID 174942260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).