(2-hydroxy-4-prop-1-en-2-ylperoxybutyl) 2-[(4-butan-2-ylphenyl)methyl-[2-(2-hydroxy-4-prop-1-en-2-ylperoxybutoxy)-2-oxoethyl]amino]acetate

C29H45NO10 — CID 58695554

IUPAC(2-hydroxy-4-prop-1-en-2-ylperoxybutyl) 2-[(4-butan-2-ylphenyl)methyl-[2-(2-hydroxy-4-prop-1-en-2-ylperoxybutoxy)-2-oxoethyl]amino]acetate
SMILESC=C(C)OOCCC(O)COC(=O)CN(CC(=O)OCC(O)CCOOC(=C)C)Cc1ccc(C(C)CC)cc1
InChIInChI=1S/C29H45NO10/c1-7-23(6)25-10-8-24(9-11-25)16-30(17-28(33)35-19-26(31)12-14-37-39-21(2)3)18-29(34)36-20-27(32)13-15-38-40-22(4)5/h8-11,23,26-27,31-32H,2,4,7,12-20H2,1,3,5-6H3
InChIKeySLQUYGLROUEJFV-UHFFFAOYSA-N
MW567.68 g/mol
LogP3.55
Rot. Bonds22

About (2-hydroxy-4-prop-1-en-2-ylperoxybutyl) 2-[(4-butan-2-ylphenyl)methyl-[2-(2-hydroxy-4-prop-1-en-2-ylperoxybutoxy)-2-oxoethyl]amino]acetate

(2-hydroxy-4-prop-1-en-2-ylperoxybutyl) 2-[(4-butan-2-ylphenyl)methyl-[2-(2-hydroxy-4-prop-1-en-2-ylperoxybutoxy)-2-oxoethyl]amino]acetate (PubChem CID 58695554) has the molecular formula C29H45NO10 and a molecular weight of 567.68 g/mol. Its IUPAC name is (2-hydroxy-4-prop-1-en-2-ylperoxybutyl) 2-[(4-butan-2-ylphenyl)methyl-[2-(2-hydroxy-4-prop-1-en-2-ylperoxybutoxy)-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Name(2-hydroxy-4-prop-1-en-2-ylperoxybutyl) 2-[(4-butan-2-ylphenyl)methyl-[2-(2-hydroxy-4-prop-1-en-2-ylperoxybutoxy)-2-oxoethyl]amino]acetate
PubChem CID58695554
Molecular FormulaC29H45NO10
Molecular Weight567.68 g/mol
Exact Mass567.30
IUPAC Name(2-hydroxy-4-prop-1-en-2-ylperoxybutyl) 2-[(4-butan-2-ylphenyl)methyl-[2-(2-hydroxy-4-prop-1-en-2-ylperoxybutoxy)-2-oxoethyl]amino]acetate
SMILESC=C(C)OOCCC(O)COC(=O)CN(CC(=O)OCC(O)CCOOC(=C)C)Cc1ccc(C(C)CC)cc1
InChIInChI=1S/C29H45NO10/c1-7-23(6)25-10-8-24(9-11-25)16-30(17-28(33)35-19-26(31)12-14-37-39-21(2)3)18-29(34)36-20-27(32)13-15-38-40-22(4)5/h8-11,23,26-27,31-32H,2,4,7,12-20H2,1,3,5-6H3
InChIKeySLQUYGLROUEJFV-UHFFFAOYSA-N
XLogP3.55
TPSA133.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[(4-butan-2-ylphenyl)methyl-[5-(2-methylprop-2-enoyloxy)-2-oxopentyl]amino]acetic acid
CID 58340233
2-[(4-butan-2-ylphenyl)methyl-methylamino]acetamide
CID 115259965
2-[(4-butan-2-ylphenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid;2-methyl-N-propan-2-ylbutanamide
CID 91456609
[(4-butan-2-ylphenyl)methyl-methylamino]methanol
CID 115229112
2-methylpropyl 2-[benzyl(2-hydroxyethyl)amino]acetate
CID 91060216
[2-hydroxy-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
CID 42682150
2-amino-3-(4-butan-2-ylphenyl)propanamide
CID 116850831
N-[(4-butan-2-ylphenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166354
[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium
CID 160930446
[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate
CID 23517808
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
[2-hydroxy-3-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
CID 42836939

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-prop-1-en-2-ylperoxybutyl) 2-[(4-butan-2-ylphenyl)methyl-[2-(2-hydroxy-4-prop-1-en-2-ylperoxybutoxy)-2-oxoethyl]amino]acetate?
The IUPAC name of (2-hydroxy-4-prop-1-en-2-ylperoxybutyl) 2-[(4-butan-2-ylphenyl)methyl-[2-(2-hydroxy-4-prop-1-en-2-ylperoxybutoxy)-2-oxoethyl]amino]acetate (CID 58695554) is (2-hydroxy-4-prop-1-en-2-ylperoxybutyl) 2-[(4-butan-2-ylphenyl)methyl-[2-(2-hydroxy-4-prop-1-en-2-ylperoxybutoxy)-2-oxoethyl]amino]acetate.
What is the SMILES notation for (2-hydroxy-4-prop-1-en-2-ylperoxybutyl) 2-[(4-butan-2-ylphenyl)methyl-[2-(2-hydroxy-4-prop-1-en-2-ylperoxybutoxy)-2-oxoethyl]amino]acetate?
The canonical SMILES for (2-hydroxy-4-prop-1-en-2-ylperoxybutyl) 2-[(4-butan-2-ylphenyl)methyl-[2-(2-hydroxy-4-prop-1-en-2-ylperoxybutoxy)-2-oxoethyl]amino]acetate is C=C(C)OOCCC(O)COC(=O)CN(CC(=O)OCC(O)CCOOC(=C)C)Cc1ccc(C(C)CC)cc1.
What is the InChIKey of (2-hydroxy-4-prop-1-en-2-ylperoxybutyl) 2-[(4-butan-2-ylphenyl)methyl-[2-(2-hydroxy-4-prop-1-en-2-ylperoxybutoxy)-2-oxoethyl]amino]acetate?
The InChIKey is SLQUYGLROUEJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO10/c1-7-23(6)25-10-8-24(9-11-25)16-30(17-28(33)35-19-26(31)12-14-37-39-21(2)3)18-29(34)36-20-27(32)13-15-38-40-22(4)5/h8-11,23,26-27,31-32H,2,4,7,12-20H2,1,3,5-6H3.
What are the key properties of (2-hydroxy-4-prop-1-en-2-ylperoxybutyl) 2-[(4-butan-2-ylphenyl)methyl-[2-(2-hydroxy-4-prop-1-en-2-ylperoxybutoxy)-2-oxoethyl]amino]acetate?
(2-hydroxy-4-prop-1-en-2-ylperoxybutyl) 2-[(4-butan-2-ylphenyl)methyl-[2-(2-hydroxy-4-prop-1-en-2-ylperoxybutoxy)-2-oxoethyl]amino]acetate has a molecular weight of 567.68 g/mol, XLogP of 3.55, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-prop-1-en-2-ylperoxybutyl) 2-[(4-butan-2-ylphenyl)methyl-[2-(2-hydroxy-4-prop-1-en-2-ylperoxybutoxy)-2-oxoethyl]amino]acetate is sourced from PubChem (CID 58695554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).