[2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate

C19H27NO5 — CID 163214286

IUPAC[2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate
SMILESCCCCCCCC(=O)NCc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C19H27NO5/c1-4-5-6-7-8-9-19(23)20-13-16-10-11-17(24-14(2)21)18(12-16)25-15(3)22/h10-12H,4-9,13H2,1-3H3,(H,20,23)
InChIKeyBJZRCAQSWCRJEO-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.51
Rot. Bonds10

About [2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate

[2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate (PubChem CID 163214286) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is [2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate
PubChem CID163214286
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name[2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate
SMILESCCCCCCCC(=O)NCc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C19H27NO5/c1-4-5-6-7-8-9-19(23)20-13-16-10-11-17(24-14(2)21)18(12-16)25-15(3)22/h10-12H,4-9,13H2,1-3H3,(H,20,23)
InChIKeyBJZRCAQSWCRJEO-UHFFFAOYSA-N
XLogP3.51
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate
CID 91715808
N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 2998
N-[(4-hydroxy-3-methoxyphenyl)methyl]heptanamide acetate
CID 20976476
N-[(3-methoxy-4-trimethylsilyloxyphenyl)methyl]nonanamide
CID 610544
N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080
N-[(3,4-dichlorophenyl)methyl]nonanamide
CID 4058649
N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]hexanamide
CID 19904835
N-[(4-methylphenyl)methyl]heptanamide
CID 4159981
N-[(4-methylphenyl)methyl]hexadecanamide
CID 11111158
N-[(4-bromophenyl)methyl]octanamide
CID 60582799
N-[[4-(chloromethyl)phenyl]methyl]heptanamide
CID 107233492

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate (CID 163214286) is [2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate is CCCCCCCC(=O)NCc1ccc(OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of [2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate?
The InChIKey is BJZRCAQSWCRJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-4-5-6-7-8-9-19(23)20-13-16-10-11-17(24-14(2)21)18(12-16)25-15(3)22/h10-12H,4-9,13H2,1-3H3,(H,20,23).
What are the key properties of [2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate?
[2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate has a molecular weight of 349.43 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate is sourced from PubChem (CID 163214286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).