[2-acetamido-2-[ethoxy(hydroxy)methyl]-4-(4-octylphenyl)butyl] acetate

C25H41NO5 — CID 130372996

IUPAC[2-acetamido-2-[ethoxy(hydroxy)methyl]-4-(4-octylphenyl)butyl] acetate
SMILESCCCCCCCCc1ccc(CCC(COC(C)=O)(NC(C)=O)C(O)OCC)cc1
InChIInChI=1S/C25H41NO5/c1-5-7-8-9-10-11-12-22-13-15-23(16-14-22)17-18-25(26-20(3)27,19-31-21(4)28)24(29)30-6-2/h13-16,24,29H,5-12,17-19H2,1-4H3,(H,26,27)
InChIKeyVLKXMHBWOOIYGX-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.32
Rot. Bonds16

About [2-acetamido-2-[ethoxy(hydroxy)methyl]-4-(4-octylphenyl)butyl] acetate

[2-acetamido-2-[ethoxy(hydroxy)methyl]-4-(4-octylphenyl)butyl] acetate (PubChem CID 130372996) has the molecular formula C25H41NO5 and a molecular weight of 435.61 g/mol. Its IUPAC name is [2-acetamido-2-[ethoxy(hydroxy)methyl]-4-(4-octylphenyl)butyl] acetate.

Molecular Properties

Compound Name[2-acetamido-2-[ethoxy(hydroxy)methyl]-4-(4-octylphenyl)butyl] acetate
PubChem CID130372996
Molecular FormulaC25H41NO5
Molecular Weight435.61 g/mol
Exact Mass435.30
IUPAC Name[2-acetamido-2-[ethoxy(hydroxy)methyl]-4-(4-octylphenyl)butyl] acetate
SMILESCCCCCCCCc1ccc(CCC(COC(C)=O)(NC(C)=O)C(O)OCC)cc1
InChIInChI=1S/C25H41NO5/c1-5-7-8-9-10-11-12-22-13-15-23(16-14-22)17-18-25(26-20(3)27,19-31-21(4)28)24(29)30-6-2/h13-16,24,29H,5-12,17-19H2,1-4H3,(H,26,27)
InChIKeyVLKXMHBWOOIYGX-UHFFFAOYSA-N
XLogP4.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-acetamido-4-acetyloxy-2-methyl-4-(4-octylphenyl)butyl] acetate
CID 173282668
[3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate
CID 10786582
[2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane
CID 163611538
[2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate
CID 143349457
[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid
CID 139025028
[2-acetamido-2-(acetyloxymethyl)-4-(4-octanoylphenyl)butyl] acetate;[2-acetamido-2-(acetyloxymethyl)-4-phenylbutyl] acetate;diiodovanadium;molecular iodine
CID 165099621
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
CID 10810592
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
methyl (4-octylphenyl) carbonate
CID 118690298
heptyl 7-phenylheptyl carbonate
CID 67251382
diethyl 2-(4-hexylphenyl)propanedioate
CID 12924928
(4-decylphenyl) methyl carbonate
CID 118690238

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-2-[ethoxy(hydroxy)methyl]-4-(4-octylphenyl)butyl] acetate?
The IUPAC name of [2-acetamido-2-[ethoxy(hydroxy)methyl]-4-(4-octylphenyl)butyl] acetate (CID 130372996) is [2-acetamido-2-[ethoxy(hydroxy)methyl]-4-(4-octylphenyl)butyl] acetate.
What is the SMILES notation for [2-acetamido-2-[ethoxy(hydroxy)methyl]-4-(4-octylphenyl)butyl] acetate?
The canonical SMILES for [2-acetamido-2-[ethoxy(hydroxy)methyl]-4-(4-octylphenyl)butyl] acetate is CCCCCCCCc1ccc(CCC(COC(C)=O)(NC(C)=O)C(O)OCC)cc1.
What is the InChIKey of [2-acetamido-2-[ethoxy(hydroxy)methyl]-4-(4-octylphenyl)butyl] acetate?
The InChIKey is VLKXMHBWOOIYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO5/c1-5-7-8-9-10-11-12-22-13-15-23(16-14-22)17-18-25(26-20(3)27,19-31-21(4)28)24(29)30-6-2/h13-16,24,29H,5-12,17-19H2,1-4H3,(H,26,27).
What are the key properties of [2-acetamido-2-[ethoxy(hydroxy)methyl]-4-(4-octylphenyl)butyl] acetate?
[2-acetamido-2-[ethoxy(hydroxy)methyl]-4-(4-octylphenyl)butyl] acetate has a molecular weight of 435.61 g/mol, XLogP of 4.32, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-2-[ethoxy(hydroxy)methyl]-4-(4-octylphenyl)butyl] acetate is sourced from PubChem (CID 130372996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).