4-butan-2-ylphenol;(4-butan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate

C28H38O5 — CID 160641864

IUPAC4-butan-2-ylphenol;(4-butan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)Oc1ccc(C(C)CC)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C18H24O4.C10H14O/c1-5-14(4)15-8-10-16(11-9-15)22-17(19)7-6-12-21-18(20)13(2)3;1-3-8(2)9-4-6-10(11)7-5-9/h8-11,14H,2,5-7,12H2,1,3-4H3;4-8,11H,3H2,1-2H3
InChIKeyRJGYILMWUBFAQW-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.91
Rot. Bonds10

About 4-butan-2-ylphenol;(4-butan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate

4-butan-2-ylphenol;(4-butan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 160641864) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is 4-butan-2-ylphenol;(4-butan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Name4-butan-2-ylphenol;(4-butan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate
PubChem CID160641864
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name4-butan-2-ylphenol;(4-butan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)Oc1ccc(C(C)CC)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C18H24O4.C10H14O/c1-5-14(4)15-8-10-16(11-9-15)22-17(19)7-6-12-21-18(20)13(2)3;1-3-8(2)9-4-6-10(11)7-5-9/h8-11,14H,2,5-7,12H2,1,3-4H3;4-8,11H,3H2,1-2H3
InChIKeyRJGYILMWUBFAQW-UHFFFAOYSA-N
XLogP6.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenoxy]phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 59739191
(Z)-4-[4-(4-hydroxyphenoxy)-4-oxobutoxy]-3-methyl-4-oxobut-2-enoic acid
CID 141075872
(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768260
[4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58800664
2-[(4-butan-2-ylphenyl)methyl-[5-(2-methylprop-2-enoyloxy)-2-oxopentyl]amino]acetic acid
CID 58340233
(4-pentan-2-ylphenyl) 2-methylprop-2-enoate
CID 89171123
[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
CID 101260763
bis(4-hydroxyphenyl) hexanedioate
CID 66769037
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
[3-[4-(4-methoxyphenyl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 126585525
[3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 167317201

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;(4-butan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of 4-butan-2-ylphenol;(4-butan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate (CID 160641864) is 4-butan-2-ylphenol;(4-butan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for 4-butan-2-ylphenol;(4-butan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for 4-butan-2-ylphenol;(4-butan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCCCC(=O)Oc1ccc(C(C)CC)cc1.CCC(C)c1ccc(O)cc1.
What is the InChIKey of 4-butan-2-ylphenol;(4-butan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is RJGYILMWUBFAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4.C10H14O/c1-5-14(4)15-8-10-16(11-9-15)22-17(19)7-6-12-21-18(20)13(2)3;1-3-8(2)9-4-6-10(11)7-5-9/h8-11,14H,2,5-7,12H2,1,3-4H3;4-8,11H,3H2,1-2H3.
What are the key properties of 4-butan-2-ylphenol;(4-butan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate?
4-butan-2-ylphenol;(4-butan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 454.61 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;(4-butan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 160641864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).