hexyl 3-[4-(5-hexylperoxy-2-methylhex-5-en-2-yl)-2,5-dihydroxyphenyl]-3-methylbutanoate

C30H50O6 — CID 58625688

IUPAChexyl 3-[4-(5-hexylperoxy-2-methylhex-5-en-2-yl)-2,5-dihydroxyphenyl]-3-methylbutanoate
SMILESC=C(CCC(C)(C)c1cc(O)c(C(C)(C)CC(=O)OCCCCCC)cc1O)OOCCCCCC
InChIInChI=1S/C30H50O6/c1-8-10-12-14-18-34-28(33)22-30(6,7)25-21-26(31)24(20-27(25)32)29(4,5)17-16-23(3)36-35-19-15-13-11-9-2/h20-21,31-32H,3,8-19,22H2,1-2,4-7H3
InChIKeyKNZHOFGUSRMAQV-UHFFFAOYSA-N
MW506.72 g/mol
LogP7.99
Rot. Bonds19

About hexyl 3-[4-(5-hexylperoxy-2-methylhex-5-en-2-yl)-2,5-dihydroxyphenyl]-3-methylbutanoate

hexyl 3-[4-(5-hexylperoxy-2-methylhex-5-en-2-yl)-2,5-dihydroxyphenyl]-3-methylbutanoate (PubChem CID 58625688) has the molecular formula C30H50O6 and a molecular weight of 506.72 g/mol. Its IUPAC name is hexyl 3-[4-(5-hexylperoxy-2-methylhex-5-en-2-yl)-2,5-dihydroxyphenyl]-3-methylbutanoate.

Molecular Properties

Compound Namehexyl 3-[4-(5-hexylperoxy-2-methylhex-5-en-2-yl)-2,5-dihydroxyphenyl]-3-methylbutanoate
PubChem CID58625688
Molecular FormulaC30H50O6
Molecular Weight506.72 g/mol
Exact Mass506.36
IUPAC Namehexyl 3-[4-(5-hexylperoxy-2-methylhex-5-en-2-yl)-2,5-dihydroxyphenyl]-3-methylbutanoate
SMILESC=C(CCC(C)(C)c1cc(O)c(C(C)(C)CC(=O)OCCCCCC)cc1O)OOCCCCCC
InChIInChI=1S/C30H50O6/c1-8-10-12-14-18-34-28(33)22-30(6,7)25-21-26(31)24(20-27(25)32)29(4,5)17-16-23(3)36-35-19-15-13-11-9-2/h20-21,31-32H,3,8-19,22H2,1-2,4-7H3
InChIKeyKNZHOFGUSRMAQV-UHFFFAOYSA-N
XLogP7.99
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze hexyl 3-[4-(5-hexylperoxy-2-methylhex-5-en-2-yl)-2,5-dihydroxyphenyl]-3-methylbutanoate with MolForge

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Related Compounds

hexyl 5-[4-(6-hexa-1,3,5-triynoxy-2-methyl-6-oxohexan-2-yl)-2,5-dihydroxyphenyl]-5-methylhexanoate
CID 20582401
decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
CID 175293539
tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate
CID 174774629
octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
CID 174774624
octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87558990
[2-[4-(4-hexoxy-2-methyl-4-oxobutan-2-yl)-2,5-dimethoxyphenyl]-2-methylpropyl] heptanoate
CID 20778488
dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate
CID 21446624
1-hex-1-en-2-ylperoxyhexane
CID 59929364
hexyl 6-[2,5-dihydroxy-4-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate
CID 88727908
hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate
CID 174435371
octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 151797851
butyl 3-(2-butylperoxyethyl)-3-hydroxy-4-oxooctanoate
CID 59961235

Frequently Asked Questions

What is the IUPAC name of hexyl 3-[4-(5-hexylperoxy-2-methylhex-5-en-2-yl)-2,5-dihydroxyphenyl]-3-methylbutanoate?
The IUPAC name of hexyl 3-[4-(5-hexylperoxy-2-methylhex-5-en-2-yl)-2,5-dihydroxyphenyl]-3-methylbutanoate (CID 58625688) is hexyl 3-[4-(5-hexylperoxy-2-methylhex-5-en-2-yl)-2,5-dihydroxyphenyl]-3-methylbutanoate.
What is the SMILES notation for hexyl 3-[4-(5-hexylperoxy-2-methylhex-5-en-2-yl)-2,5-dihydroxyphenyl]-3-methylbutanoate?
The canonical SMILES for hexyl 3-[4-(5-hexylperoxy-2-methylhex-5-en-2-yl)-2,5-dihydroxyphenyl]-3-methylbutanoate is C=C(CCC(C)(C)c1cc(O)c(C(C)(C)CC(=O)OCCCCCC)cc1O)OOCCCCCC.
What is the InChIKey of hexyl 3-[4-(5-hexylperoxy-2-methylhex-5-en-2-yl)-2,5-dihydroxyphenyl]-3-methylbutanoate?
The InChIKey is KNZHOFGUSRMAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O6/c1-8-10-12-14-18-34-28(33)22-30(6,7)25-21-26(31)24(20-27(25)32)29(4,5)17-16-23(3)36-35-19-15-13-11-9-2/h20-21,31-32H,3,8-19,22H2,1-2,4-7H3.
What are the key properties of hexyl 3-[4-(5-hexylperoxy-2-methylhex-5-en-2-yl)-2,5-dihydroxyphenyl]-3-methylbutanoate?
hexyl 3-[4-(5-hexylperoxy-2-methylhex-5-en-2-yl)-2,5-dihydroxyphenyl]-3-methylbutanoate has a molecular weight of 506.72 g/mol, XLogP of 7.99, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-[4-(5-hexylperoxy-2-methylhex-5-en-2-yl)-2,5-dihydroxyphenyl]-3-methylbutanoate is sourced from PubChem (CID 58625688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).