benzyl 8-hydroxy-2,2,14,14-tetramethyl-15-oxohexadecanoate;diphenyl 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate

C58H88O9 — CID 91144765

IUPACbenzyl 8-hydroxy-2,2,14,14-tetramethyl-15-oxohexadecanoate;diphenyl 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
SMILESCC(=O)C(C)(C)CCCCCC(O)CCCCCC(C)(C)C(=O)OCc1ccccc1.CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C31H44O5.C27H44O4/c1-30(2,28(33)35-26-19-11-5-12-20-26)23-15-7-9-17-25(32)18-10-8-16-24-31(3,4)29(34)36-27-21-13-6-14-22-27;1-22(28)26(2,3)19-13-7-11-17-24(29)18-12-8-14-20-27(4,5)25(30)31-21-23-15-9-6-10-16-23/h5-6,11-14,19-22,25,32H,7-10,15-18,23-24H2,1-4H3;6,9-10,15-16,24,29H,7-8,11-14,17-21H2,1-5H3
InChIKeyYPTNPGYGPIOYOX-UHFFFAOYSA-N
MW929.33 g/mol
LogP14.15
Rot. Bonds32

About benzyl 8-hydroxy-2,2,14,14-tetramethyl-15-oxohexadecanoate;diphenyl 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate

benzyl 8-hydroxy-2,2,14,14-tetramethyl-15-oxohexadecanoate;diphenyl 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate (PubChem CID 91144765) has the molecular formula C58H88O9 and a molecular weight of 929.33 g/mol. Its IUPAC name is benzyl 8-hydroxy-2,2,14,14-tetramethyl-15-oxohexadecanoate;diphenyl 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate.

Molecular Properties

Compound Namebenzyl 8-hydroxy-2,2,14,14-tetramethyl-15-oxohexadecanoate;diphenyl 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
PubChem CID91144765
Molecular FormulaC58H88O9
Molecular Weight929.33 g/mol
Exact Mass928.64
IUPAC Namebenzyl 8-hydroxy-2,2,14,14-tetramethyl-15-oxohexadecanoate;diphenyl 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
SMILESCC(=O)C(C)(C)CCCCCC(O)CCCCCC(C)(C)C(=O)OCc1ccccc1.CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C31H44O5.C27H44O4/c1-30(2,28(33)35-26-19-11-5-12-20-26)23-15-7-9-17-25(32)18-10-8-16-24-31(3,4)29(34)36-27-21-13-6-14-22-27;1-22(28)26(2,3)19-13-7-11-17-24(29)18-12-8-14-20-27(4,5)25(30)31-21-23-15-9-6-10-16-23/h5-6,11-14,19-22,25,32H,7-10,15-18,23-24H2,1-4H3;6,9-10,15-16,24,29H,7-8,11-14,17-21H2,1-5H3
InChIKeyYPTNPGYGPIOYOX-UHFFFAOYSA-N
XLogP14.15
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.33
LogP ≤ 514.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl 8-hydroxy-2,2,14,14-tetramethyl-15-oxohexadecanoate;diphenyl 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate with MolForge

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Related Compounds

dibenzyl 6,10-dihydroxy-2,2,14,14-tetramethylhexadecanedioate;6,10-dihydroxy-2,2,14,14-tetramethylpentadecanedial;6,10-dihydroxy-2,2,14,14-tetramethylpentadecanedioic acid;dimethyl 6,10-dihydroxy-2,2,14,14-tetramethylpentadecanedioate;diphenyl 6,10-dihydroxy-2,2,14,14-tetramethylhexadecanedioate;2,2,14,14-tetramethylpentadecane-1,6,10,15-tetrol
CID 159839424
(4-phenylmethoxyphenyl) 2,2-dimethylheptanoate
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benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate
CID 70011942
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
CID 10185803
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid
CID 87985214
dibenzyl 2-(10-iododecyl)-2-methylpropanedioate
CID 10962778
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161

Frequently Asked Questions

What is the IUPAC name of benzyl 8-hydroxy-2,2,14,14-tetramethyl-15-oxohexadecanoate;diphenyl 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate?
The IUPAC name of benzyl 8-hydroxy-2,2,14,14-tetramethyl-15-oxohexadecanoate;diphenyl 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate (CID 91144765) is benzyl 8-hydroxy-2,2,14,14-tetramethyl-15-oxohexadecanoate;diphenyl 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate.
What is the SMILES notation for benzyl 8-hydroxy-2,2,14,14-tetramethyl-15-oxohexadecanoate;diphenyl 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate?
The canonical SMILES for benzyl 8-hydroxy-2,2,14,14-tetramethyl-15-oxohexadecanoate;diphenyl 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate is CC(=O)C(C)(C)CCCCCC(O)CCCCCC(C)(C)C(=O)OCc1ccccc1.CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of benzyl 8-hydroxy-2,2,14,14-tetramethyl-15-oxohexadecanoate;diphenyl 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate?
The InChIKey is YPTNPGYGPIOYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O5.C27H44O4/c1-30(2,28(33)35-26-19-11-5-12-20-26)23-15-7-9-17-25(32)18-10-8-16-24-31(3,4)29(34)36-27-21-13-6-14-22-27;1-22(28)26(2,3)19-13-7-11-17-24(29)18-12-8-14-20-27(4,5)25(30)31-21-23-15-9-6-10-16-23/h5-6,11-14,19-22,25,32H,7-10,15-18,23-24H2,1-4H3;6,9-10,15-16,24,29H,7-8,11-14,17-21H2,1-5H3.
What are the key properties of benzyl 8-hydroxy-2,2,14,14-tetramethyl-15-oxohexadecanoate;diphenyl 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate?
benzyl 8-hydroxy-2,2,14,14-tetramethyl-15-oxohexadecanoate;diphenyl 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate has a molecular weight of 929.33 g/mol, XLogP of 14.15, 32 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-hydroxy-2,2,14,14-tetramethyl-15-oxohexadecanoate;diphenyl 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate is sourced from PubChem (CID 91144765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).