[3-(1-acetamido-2-acetyloxy-3-methylbutyl)-2-octylphenyl] acetate

C25H39NO5 — CID 22073300

IUPAC[3-(1-acetamido-2-acetyloxy-3-methylbutyl)-2-octylphenyl] acetate
SMILESCCCCCCCCc1c(OC(C)=O)cccc1C(NC(C)=O)C(OC(C)=O)C(C)C
InChIInChI=1S/C25H39NO5/c1-7-8-9-10-11-12-14-21-22(15-13-16-23(21)30-19(5)28)24(26-18(4)27)25(17(2)3)31-20(6)29/h13,15-17,24-25H,7-12,14H2,1-6H3,(H,26,27)
InChIKeyBBHLWYOMPVZWAB-UHFFFAOYSA-N
MW433.59 g/mol
LogP5.28
Rot. Bonds13

About [3-(1-acetamido-2-acetyloxy-3-methylbutyl)-2-octylphenyl] acetate

[3-(1-acetamido-2-acetyloxy-3-methylbutyl)-2-octylphenyl] acetate (PubChem CID 22073300) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is [3-(1-acetamido-2-acetyloxy-3-methylbutyl)-2-octylphenyl] acetate.

Molecular Properties

Compound Name[3-(1-acetamido-2-acetyloxy-3-methylbutyl)-2-octylphenyl] acetate
PubChem CID22073300
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Name[3-(1-acetamido-2-acetyloxy-3-methylbutyl)-2-octylphenyl] acetate
SMILESCCCCCCCCc1c(OC(C)=O)cccc1C(NC(C)=O)C(OC(C)=O)C(C)C
InChIInChI=1S/C25H39NO5/c1-7-8-9-10-11-12-14-21-22(15-13-16-23(21)30-19(5)28)24(26-18(4)27)25(17(2)3)31-20(6)29/h13,15-17,24-25H,7-12,14H2,1-6H3,(H,26,27)
InChIKeyBBHLWYOMPVZWAB-UHFFFAOYSA-N
XLogP5.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.28
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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Frequently Asked Questions

What is the IUPAC name of [3-(1-acetamido-2-acetyloxy-3-methylbutyl)-2-octylphenyl] acetate?
The IUPAC name of [3-(1-acetamido-2-acetyloxy-3-methylbutyl)-2-octylphenyl] acetate (CID 22073300) is [3-(1-acetamido-2-acetyloxy-3-methylbutyl)-2-octylphenyl] acetate.
What is the SMILES notation for [3-(1-acetamido-2-acetyloxy-3-methylbutyl)-2-octylphenyl] acetate?
The canonical SMILES for [3-(1-acetamido-2-acetyloxy-3-methylbutyl)-2-octylphenyl] acetate is CCCCCCCCc1c(OC(C)=O)cccc1C(NC(C)=O)C(OC(C)=O)C(C)C.
What is the InChIKey of [3-(1-acetamido-2-acetyloxy-3-methylbutyl)-2-octylphenyl] acetate?
The InChIKey is BBHLWYOMPVZWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO5/c1-7-8-9-10-11-12-14-21-22(15-13-16-23(21)30-19(5)28)24(26-18(4)27)25(17(2)3)31-20(6)29/h13,15-17,24-25H,7-12,14H2,1-6H3,(H,26,27).
What are the key properties of [3-(1-acetamido-2-acetyloxy-3-methylbutyl)-2-octylphenyl] acetate?
[3-(1-acetamido-2-acetyloxy-3-methylbutyl)-2-octylphenyl] acetate has a molecular weight of 433.59 g/mol, XLogP of 5.28, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-acetamido-2-acetyloxy-3-methylbutyl)-2-octylphenyl] acetate is sourced from PubChem (CID 22073300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).