(2-acetyloxybenzoyl)oxymethyl 3-(2-aminopropanoyloxy)-4-pentoxybenzoate

C25H29NO9 — CID 90693700

IUPAC(2-acetyloxybenzoyl)oxymethyl 3-(2-aminopropanoyloxy)-4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OCOC(=O)c2ccccc2OC(C)=O)cc1OC(=O)C(C)N
InChIInChI=1S/C25H29NO9/c1-4-5-8-13-31-21-12-11-18(14-22(21)35-23(28)16(2)26)24(29)32-15-33-25(30)19-9-6-7-10-20(19)34-17(3)27/h6-7,9-12,14,16H,4-5,8,13,15,26H2,1-3H3
InChIKeyIUCOHOYDZLPLQX-UHFFFAOYSA-N
MW487.51 g/mol
LogP3.40
Rot. Bonds12

About (2-acetyloxybenzoyl)oxymethyl 3-(2-aminopropanoyloxy)-4-pentoxybenzoate

(2-acetyloxybenzoyl)oxymethyl 3-(2-aminopropanoyloxy)-4-pentoxybenzoate (PubChem CID 90693700) has the molecular formula C25H29NO9 and a molecular weight of 487.51 g/mol. Its IUPAC name is (2-acetyloxybenzoyl)oxymethyl 3-(2-aminopropanoyloxy)-4-pentoxybenzoate.

Molecular Properties

Compound Name(2-acetyloxybenzoyl)oxymethyl 3-(2-aminopropanoyloxy)-4-pentoxybenzoate
PubChem CID90693700
Molecular FormulaC25H29NO9
Molecular Weight487.51 g/mol
Exact Mass487.18
IUPAC Name(2-acetyloxybenzoyl)oxymethyl 3-(2-aminopropanoyloxy)-4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OCOC(=O)c2ccccc2OC(C)=O)cc1OC(=O)C(C)N
InChIInChI=1S/C25H29NO9/c1-4-5-8-13-31-21-12-11-18(14-22(21)35-23(28)16(2)26)24(29)32-15-33-25(30)19-9-6-7-10-20(19)34-17(3)27/h6-7,9-12,14,16H,4-5,8,13,15,26H2,1-3H3
InChIKeyIUCOHOYDZLPLQX-UHFFFAOYSA-N
XLogP3.40
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-acetyloxybenzoyl)oxymethyl 4-butoxy-3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybenzoate
CID 90874155
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
(2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate
CID 71733131
pentyl 2-propoxybenzoate
CID 70564677
hexyl 2-butoxybenzoate
CID 70562326
butyl 2-nonoxybenzoate
CID 151830441
butyl 2-octoxybenzoate
CID 50943104
dodecyl 2-propanoyloxybenzoate
CID 173224376
[3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate
CID 126730774
pentyl 2-(2-methylprop-2-enoyloxy)benzoate
CID 89120577

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxybenzoyl)oxymethyl 3-(2-aminopropanoyloxy)-4-pentoxybenzoate?
The IUPAC name of (2-acetyloxybenzoyl)oxymethyl 3-(2-aminopropanoyloxy)-4-pentoxybenzoate (CID 90693700) is (2-acetyloxybenzoyl)oxymethyl 3-(2-aminopropanoyloxy)-4-pentoxybenzoate.
What is the SMILES notation for (2-acetyloxybenzoyl)oxymethyl 3-(2-aminopropanoyloxy)-4-pentoxybenzoate?
The canonical SMILES for (2-acetyloxybenzoyl)oxymethyl 3-(2-aminopropanoyloxy)-4-pentoxybenzoate is CCCCCOc1ccc(C(=O)OCOC(=O)c2ccccc2OC(C)=O)cc1OC(=O)C(C)N.
What is the InChIKey of (2-acetyloxybenzoyl)oxymethyl 3-(2-aminopropanoyloxy)-4-pentoxybenzoate?
The InChIKey is IUCOHOYDZLPLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO9/c1-4-5-8-13-31-21-12-11-18(14-22(21)35-23(28)16(2)26)24(29)32-15-33-25(30)19-9-6-7-10-20(19)34-17(3)27/h6-7,9-12,14,16H,4-5,8,13,15,26H2,1-3H3.
What are the key properties of (2-acetyloxybenzoyl)oxymethyl 3-(2-aminopropanoyloxy)-4-pentoxybenzoate?
(2-acetyloxybenzoyl)oxymethyl 3-(2-aminopropanoyloxy)-4-pentoxybenzoate has a molecular weight of 487.51 g/mol, XLogP of 3.40, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxybenzoyl)oxymethyl 3-(2-aminopropanoyloxy)-4-pentoxybenzoate is sourced from PubChem (CID 90693700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).