4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate

C30H50O4 — CID 91714991

IUPAC4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-33-28(31)23-24-29(32)34-27-21-19-26(20-22-27)30(2,3)4/h19-22H,5-18,23-25H2,1-4H3
InChIKeyBXJFRVUEDBJIKN-UHFFFAOYSA-N
MW474.73 g/mol
LogP8.69
Rot. Bonds19

About 4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate

4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate (PubChem CID 91714991) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is 4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate.

Molecular Properties

Compound Name4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate
PubChem CID91714991
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-33-28(31)23-24-29(32)34-27-21-19-26(20-22-27)30(2,3)4/h19-22H,5-18,23-25H2,1-4H3
InChIKeyBXJFRVUEDBJIKN-UHFFFAOYSA-N
XLogP8.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198
4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
CID 91712260
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate
CID 91716750
4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate
CID 91716743
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate
CID 91716749
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate
CID 91707426
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate?
The IUPAC name of 4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate (CID 91714991) is 4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate.
What is the SMILES notation for 4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate?
The canonical SMILES for 4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate is CCCCCCCCCCCCCCCCOC(=O)CCC(=O)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate?
The InChIKey is BXJFRVUEDBJIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-33-28(31)23-24-29(32)34-27-21-19-26(20-22-27)30(2,3)4/h19-22H,5-18,23-25H2,1-4H3.
What are the key properties of 4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate?
4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate has a molecular weight of 474.73 g/mol, XLogP of 8.69, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate is sourced from PubChem (CID 91714991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).