4-O-(4-hydroxy-2-methoxy-6-pentadec-8-enylphenyl) 1-O-(4-hydroxy-2-methoxy-6-pentadecylphenyl) butanedioate

C48H76O8 — CID 90808057

IUPAC4-O-(4-hydroxy-2-methoxy-6-pentadec-8-enylphenyl) 1-O-(4-hydroxy-2-methoxy-6-pentadecylphenyl) butanedioate
SMILESCCCCCCC=CCCCCCCCc1cc(O)cc(OC)c1OC(=O)CCC(=O)Oc1c(CCCCCCCCCCCCCCC)cc(O)cc1OC
InChIInChI=1S/C48H76O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-35-41(49)37-43(53-3)47(39)55-45(51)33-34-46(52)56-48-40(36-42(50)38-44(48)54-4)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h15,17,35-38,49-50H,5-14,16,18-34H2,1-4H3
InChIKeyQANAKDYGEUDEFJ-UHFFFAOYSA-N
MW781.13 g/mol
LogP13.45
Rot. Bonds34

About 4-O-(4-hydroxy-2-methoxy-6-pentadec-8-enylphenyl) 1-O-(4-hydroxy-2-methoxy-6-pentadecylphenyl) butanedioate

4-O-(4-hydroxy-2-methoxy-6-pentadec-8-enylphenyl) 1-O-(4-hydroxy-2-methoxy-6-pentadecylphenyl) butanedioate (PubChem CID 90808057) has the molecular formula C48H76O8 and a molecular weight of 781.13 g/mol. Its IUPAC name is 4-O-(4-hydroxy-2-methoxy-6-pentadec-8-enylphenyl) 1-O-(4-hydroxy-2-methoxy-6-pentadecylphenyl) butanedioate.

Molecular Properties

Compound Name4-O-(4-hydroxy-2-methoxy-6-pentadec-8-enylphenyl) 1-O-(4-hydroxy-2-methoxy-6-pentadecylphenyl) butanedioate
PubChem CID90808057
Molecular FormulaC48H76O8
Molecular Weight781.13 g/mol
Exact Mass780.55
IUPAC Name4-O-(4-hydroxy-2-methoxy-6-pentadec-8-enylphenyl) 1-O-(4-hydroxy-2-methoxy-6-pentadecylphenyl) butanedioate
SMILESCCCCCCC=CCCCCCCCc1cc(O)cc(OC)c1OC(=O)CCC(=O)Oc1c(CCCCCCCCCCCCCCC)cc(O)cc1OC
InChIInChI=1S/C48H76O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-35-41(49)37-43(53-3)47(39)55-45(51)33-34-46(52)56-48-40(36-42(50)38-44(48)54-4)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h15,17,35-38,49-50H,5-14,16,18-34H2,1-4H3
InChIKeyQANAKDYGEUDEFJ-UHFFFAOYSA-N
XLogP13.45
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.13
LogP ≤ 513.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-2-methoxy-6-pentadec-10-enylphenyl) acetate
CID 72681631
4-bromo-3-methoxy-5-[(E)-pentadec-10-enyl]phenol
CID 10093030
(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
CID 68852300
2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid
CID 22665100
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873
2,4-dimethoxy-6-pentadec-10-enylphenol
CID 78385594
(2,4,6-trihydroxyphenyl) hexadecanoate
CID 70607644
(2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 14747462
2,6-di(tridecyl)benzene-1,4-diol
CID 19033571
2,6-di(undecyl)benzene-1,4-diol
CID 139946395
5-[(E)-pentadec-8-enyl]benzene-1,3-diol
CID 6916254
4-hexoxy-3,5-dimethoxyphenol
CID 10244041

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-hydroxy-2-methoxy-6-pentadec-8-enylphenyl) 1-O-(4-hydroxy-2-methoxy-6-pentadecylphenyl) butanedioate?
The IUPAC name of 4-O-(4-hydroxy-2-methoxy-6-pentadec-8-enylphenyl) 1-O-(4-hydroxy-2-methoxy-6-pentadecylphenyl) butanedioate (CID 90808057) is 4-O-(4-hydroxy-2-methoxy-6-pentadec-8-enylphenyl) 1-O-(4-hydroxy-2-methoxy-6-pentadecylphenyl) butanedioate.
What is the SMILES notation for 4-O-(4-hydroxy-2-methoxy-6-pentadec-8-enylphenyl) 1-O-(4-hydroxy-2-methoxy-6-pentadecylphenyl) butanedioate?
The canonical SMILES for 4-O-(4-hydroxy-2-methoxy-6-pentadec-8-enylphenyl) 1-O-(4-hydroxy-2-methoxy-6-pentadecylphenyl) butanedioate is CCCCCCC=CCCCCCCCc1cc(O)cc(OC)c1OC(=O)CCC(=O)Oc1c(CCCCCCCCCCCCCCC)cc(O)cc1OC.
What is the InChIKey of 4-O-(4-hydroxy-2-methoxy-6-pentadec-8-enylphenyl) 1-O-(4-hydroxy-2-methoxy-6-pentadecylphenyl) butanedioate?
The InChIKey is QANAKDYGEUDEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H76O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-35-41(49)37-43(53-3)47(39)55-45(51)33-34-46(52)56-48-40(36-42(50)38-44(48)54-4)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h15,17,35-38,49-50H,5-14,16,18-34H2,1-4H3.
What are the key properties of 4-O-(4-hydroxy-2-methoxy-6-pentadec-8-enylphenyl) 1-O-(4-hydroxy-2-methoxy-6-pentadecylphenyl) butanedioate?
4-O-(4-hydroxy-2-methoxy-6-pentadec-8-enylphenyl) 1-O-(4-hydroxy-2-methoxy-6-pentadecylphenyl) butanedioate has a molecular weight of 781.13 g/mol, XLogP of 13.45, 34 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-hydroxy-2-methoxy-6-pentadec-8-enylphenyl) 1-O-(4-hydroxy-2-methoxy-6-pentadecylphenyl) butanedioate is sourced from PubChem (CID 90808057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).