[2-(heptanoyloxymethyl)phenyl]methyl heptanoate

C22H34O4 — CID 122421013

IUPAC[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
SMILESCCCCCCC(=O)OCc1ccccc1COC(=O)CCCCCC
InChIInChI=1S/C22H34O4/c1-3-5-7-9-15-21(23)25-17-19-13-11-12-14-20(19)18-26-22(24)16-10-8-6-4-2/h11-14H,3-10,15-18H2,1-2H3
InChIKeyLUQLEMMJNSYYFF-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.71
Rot. Bonds14

About [2-(heptanoyloxymethyl)phenyl]methyl heptanoate

[2-(heptanoyloxymethyl)phenyl]methyl heptanoate (PubChem CID 122421013) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [2-(heptanoyloxymethyl)phenyl]methyl heptanoate.

Molecular Properties

Compound Name[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
PubChem CID122421013
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
SMILESCCCCCCC(=O)OCc1ccccc1COC(=O)CCCCCC
InChIInChI=1S/C22H34O4/c1-3-5-7-9-15-21(23)25-17-19-13-11-12-14-20(19)18-26-22(24)16-10-8-6-4-2/h11-14H,3-10,15-18H2,1-2H3
InChIKeyLUQLEMMJNSYYFF-UHFFFAOYSA-N
XLogP5.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006
bis[(2-ethylphenyl)methyl] hexanedioate
CID 69430210
10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate
CID 91729090
benzyl heptadecanoate
CID 522569
1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate
CID 91703338
5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate
CID 91708468
[2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
CID 139955644
[2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate
CID 139954126
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
10-O-[(2,3-dichlorophenyl)methyl] 1-O-pentyl decanedioate
CID 91728984
1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate
CID 91715717
bis[(2-methylphenyl)methyl] pentanedioate
CID 91703351

Frequently Asked Questions

What is the IUPAC name of [2-(heptanoyloxymethyl)phenyl]methyl heptanoate?
The IUPAC name of [2-(heptanoyloxymethyl)phenyl]methyl heptanoate (CID 122421013) is [2-(heptanoyloxymethyl)phenyl]methyl heptanoate.
What is the SMILES notation for [2-(heptanoyloxymethyl)phenyl]methyl heptanoate?
The canonical SMILES for [2-(heptanoyloxymethyl)phenyl]methyl heptanoate is CCCCCCC(=O)OCc1ccccc1COC(=O)CCCCCC.
What is the InChIKey of [2-(heptanoyloxymethyl)phenyl]methyl heptanoate?
The InChIKey is LUQLEMMJNSYYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-5-7-9-15-21(23)25-17-19-13-11-12-14-20(19)18-26-22(24)16-10-8-6-4-2/h11-14H,3-10,15-18H2,1-2H3.
What are the key properties of [2-(heptanoyloxymethyl)phenyl]methyl heptanoate?
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate has a molecular weight of 362.51 g/mol, XLogP of 5.71, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(heptanoyloxymethyl)phenyl]methyl heptanoate is sourced from PubChem (CID 122421013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).