[4-(formyloxymethyl)phenyl]methyl 4-acetyloxybutanoate

C15H18O6 — CID 140743476

IUPAC[4-(formyloxymethyl)phenyl]methyl 4-acetyloxybutanoate
SMILESCC(=O)OCCCC(=O)OCc1ccc(COC=O)cc1
InChIInChI=1S/C15H18O6/c1-12(17)20-8-2-3-15(18)21-10-14-6-4-13(5-7-14)9-19-11-16/h4-7,11H,2-3,8-10H2,1H3
InChIKeyUSNRTFKCKBAOPC-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.75
Rot. Bonds9

About [4-(formyloxymethyl)phenyl]methyl 4-acetyloxybutanoate

[4-(formyloxymethyl)phenyl]methyl 4-acetyloxybutanoate (PubChem CID 140743476) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is [4-(formyloxymethyl)phenyl]methyl 4-acetyloxybutanoate.

Molecular Properties

Compound Name[4-(formyloxymethyl)phenyl]methyl 4-acetyloxybutanoate
PubChem CID140743476
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name[4-(formyloxymethyl)phenyl]methyl 4-acetyloxybutanoate
SMILESCC(=O)OCCCC(=O)OCc1ccc(COC=O)cc1
InChIInChI=1S/C15H18O6/c1-12(17)20-8-2-3-15(18)21-10-14-6-4-13(5-7-14)9-19-11-16/h4-7,11H,2-3,8-10H2,1H3
InChIKeyUSNRTFKCKBAOPC-UHFFFAOYSA-N
XLogP1.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-propanoyloxybutanoate
CID 163613543
5-formyloxypentyl acetate
CID 87520008
benzyl 4-(2-acetamidoacetyl)oxybutanoate
CID 126720868
(4-hydroxyphenyl)methyl 4-(4-formylphenoxy)butanoate
CID 142024607
1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate
CID 91703762
bis[(4-ethenylphenyl)methyl] hexanedioate
CID 23558427
methyl formate;(4-methylphenyl)methyl acetate
CID 143607807
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
benzyl 12-oxotridecanoate
CID 21035822
benzyl acetate;butyl acetate
CID 158391193

Frequently Asked Questions

What is the IUPAC name of [4-(formyloxymethyl)phenyl]methyl 4-acetyloxybutanoate?
The IUPAC name of [4-(formyloxymethyl)phenyl]methyl 4-acetyloxybutanoate (CID 140743476) is [4-(formyloxymethyl)phenyl]methyl 4-acetyloxybutanoate.
What is the SMILES notation for [4-(formyloxymethyl)phenyl]methyl 4-acetyloxybutanoate?
The canonical SMILES for [4-(formyloxymethyl)phenyl]methyl 4-acetyloxybutanoate is CC(=O)OCCCC(=O)OCc1ccc(COC=O)cc1.
What is the InChIKey of [4-(formyloxymethyl)phenyl]methyl 4-acetyloxybutanoate?
The InChIKey is USNRTFKCKBAOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-12(17)20-8-2-3-15(18)21-10-14-6-4-13(5-7-14)9-19-11-16/h4-7,11H,2-3,8-10H2,1H3.
What are the key properties of [4-(formyloxymethyl)phenyl]methyl 4-acetyloxybutanoate?
[4-(formyloxymethyl)phenyl]methyl 4-acetyloxybutanoate has a molecular weight of 294.30 g/mol, XLogP of 1.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(formyloxymethyl)phenyl]methyl 4-acetyloxybutanoate is sourced from PubChem (CID 140743476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).