hexyl 6-[2,5-dihydroxy-4-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate

C27H44O6 — CID 88727908

IUPAChexyl 6-[2,5-dihydroxy-4-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate
SMILESCCCCCCOC(=O)CCCC(C)Cc1cc(O)c(C(C)(C)CCCC(=O)OC)cc1O
InChIInChI=1S/C27H44O6/c1-6-7-8-9-16-33-26(31)13-10-12-20(2)17-21-18-24(29)22(19-23(21)28)27(3,4)15-11-14-25(30)32-5/h18-20,28-29H,6-17H2,1-5H3
InChIKeyOEHPTGJXJWFUCB-UHFFFAOYSA-N
MW464.64 g/mol
LogP6.19
Rot. Bonds16

About hexyl 6-[2,5-dihydroxy-4-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate

hexyl 6-[2,5-dihydroxy-4-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate (PubChem CID 88727908) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is hexyl 6-[2,5-dihydroxy-4-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate.

Molecular Properties

Compound Namehexyl 6-[2,5-dihydroxy-4-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate
PubChem CID88727908
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Namehexyl 6-[2,5-dihydroxy-4-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate
SMILESCCCCCCOC(=O)CCCC(C)Cc1cc(O)c(C(C)(C)CCCC(=O)OC)cc1O
InChIInChI=1S/C27H44O6/c1-6-7-8-9-16-33-26(31)13-10-12-20(2)17-21-18-24(29)22(19-23(21)28)27(3,4)15-11-14-25(30)32-5/h18-20,28-29H,6-17H2,1-5H3
InChIKeyOEHPTGJXJWFUCB-UHFFFAOYSA-N
XLogP6.19
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
CID 174774624
1-O-methyl 6-O-octadecyl hexanedioate
CID 91718016
hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124
undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate
CID 70465048
octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87558990
tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate
CID 174774629
dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
CID 141134272
hexyl 3-[4-(5-hexylperoxy-2-methylhex-5-en-2-yl)-2,5-dihydroxyphenyl]-3-methylbutanoate
CID 58625688
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
hexadecyl 2-[2,5-dihydroxy-4-(2-phenylpropan-2-yl)phenyl]acetate
CID 58625687

Frequently Asked Questions

What is the IUPAC name of hexyl 6-[2,5-dihydroxy-4-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate?
The IUPAC name of hexyl 6-[2,5-dihydroxy-4-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate (CID 88727908) is hexyl 6-[2,5-dihydroxy-4-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate.
What is the SMILES notation for hexyl 6-[2,5-dihydroxy-4-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate?
The canonical SMILES for hexyl 6-[2,5-dihydroxy-4-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate is CCCCCCOC(=O)CCCC(C)Cc1cc(O)c(C(C)(C)CCCC(=O)OC)cc1O.
What is the InChIKey of hexyl 6-[2,5-dihydroxy-4-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate?
The InChIKey is OEHPTGJXJWFUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O6/c1-6-7-8-9-16-33-26(31)13-10-12-20(2)17-21-18-24(29)22(19-23(21)28)27(3,4)15-11-14-25(30)32-5/h18-20,28-29H,6-17H2,1-5H3.
What are the key properties of hexyl 6-[2,5-dihydroxy-4-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate?
hexyl 6-[2,5-dihydroxy-4-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate has a molecular weight of 464.64 g/mol, XLogP of 6.19, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 6-[2,5-dihydroxy-4-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate is sourced from PubChem (CID 88727908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).