11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-9-methylundec-7-enyl]benzoate;5-(8-hydroxyundecyl)benzene-1,3-diol

C88H136O16 — CID 161415621

IUPAC11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-9-methylundec-7-enyl]benzoate;5-(8-hydroxyundecyl)benzene-1,3-diol
SMILESCCCC(CCCCCCCc1cc(O)cc(O)c1)OC(=O)c1c(O)cc(O)cc1CCCCCC/C=C/C(C)CC.CCCC(O)CCCCCCCc1cc(O)cc(O)c1.CCCC(O)CCCCCCCc1cc(O)cc(O)c1C(=O)OC(CCC)CCCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/C36H54O6.C35H54O7.C17H28O3/c1-4-17-33(21-16-12-8-10-14-19-28-22-30(37)25-31(38)23-28)42-36(41)35-29(24-32(39)26-34(35)40)20-15-11-7-6-9-13-18-27(3)5-2;1-3-15-28(36)19-13-9-6-8-12-18-27-23-31(39)25-33(40)34(27)35(41)42-32(16-4-2)20-14-10-5-7-11-17-26-21-29(37)24-30(38)22-26;1-2-8-15(18)10-7-5-3-4-6-9-14-11-16(19)13-17(20)12-14/h13,18,22-27,33,37-40H,4-12,14-17,19-21H2,1-3H3;21-25,28,32,36-40H,3-20H2,1-2H3;11-13,15,18-20H,2-10H2,1H3/b18-13+;;
InChIKeyVWAVPXRDHJRQCT-YWABOPJLSA-N
MW1450.04 g/mol
LogP22.12
Rot. Bonds53

About 11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-9-methylundec-7-enyl]benzoate;5-(8-hydroxyundecyl)benzene-1,3-diol

11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-9-methylundec-7-enyl]benzoate;5-(8-hydroxyundecyl)benzene-1,3-diol (PubChem CID 161415621) has the molecular formula C88H136O16 and a molecular weight of 1450.04 g/mol. Its IUPAC name is 11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-9-methylundec-7-enyl]benzoate;5-(8-hydroxyundecyl)benzene-1,3-diol.

Molecular Properties

Compound Name11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-9-methylundec-7-enyl]benzoate;5-(8-hydroxyundecyl)benzene-1,3-diol
PubChem CID161415621
Molecular FormulaC88H136O16
Molecular Weight1450.04 g/mol
Exact Mass1448.98
IUPAC Name11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-9-methylundec-7-enyl]benzoate;5-(8-hydroxyundecyl)benzene-1,3-diol
SMILESCCCC(CCCCCCCc1cc(O)cc(O)c1)OC(=O)c1c(O)cc(O)cc1CCCCCC/C=C/C(C)CC.CCCC(O)CCCCCCCc1cc(O)cc(O)c1.CCCC(O)CCCCCCCc1cc(O)cc(O)c1C(=O)OC(CCC)CCCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/C36H54O6.C35H54O7.C17H28O3/c1-4-17-33(21-16-12-8-10-14-19-28-22-30(37)25-31(38)23-28)42-36(41)35-29(24-32(39)26-34(35)40)20-15-11-7-6-9-13-18-27(3)5-2;1-3-15-28(36)19-13-9-6-8-12-18-27-23-31(39)25-33(40)34(27)35(41)42-32(16-4-2)20-14-10-5-7-11-17-26-21-29(37)24-30(38)22-26;1-2-8-15(18)10-7-5-3-4-6-9-14-11-16(19)13-17(20)12-14/h13,18,22-27,33,37-40H,4-12,14-17,19-21H2,1-3H3;21-25,28,32,36-40H,3-20H2,1-2H3;11-13,15,18-20H,2-10H2,1H3/b18-13+;;
InChIKeyVWAVPXRDHJRQCT-YWABOPJLSA-N
XLogP22.12
TPSA295.36 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds53
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001450.04
LogP ≤ 522.12
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-9-methylundec-7-enyl]benzoate;5-(8-hydroxyundecyl)benzene-1,3-diol with MolForge

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Related Compounds

12-(3,5-dihydroxyphenyl)dodecan-5-yl 2,4-dihydroxy-6-[(E)-undec-7-enyl]benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-9-methylundec-7-enyl]benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 4-hydroxy-2-methyl-6-[(E)-undec-7-enyl]benzoate;11-(3-hydroxy-5-methylphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-undec-7-enyl]benzoate
CID 91250126
11-(3,5-disulfooxyphenyl)undecan-4-yl 2-decyl-4,6-dihydroxybenzoate
CID 139584271
[(4S)-11-(3,5-disulfooxyphenyl)undecan-4-yl] 2-decyl-4,6-dihydroxybenzoate
CID 169491519
11-(3,5-dihydroxyphenyl)undecan-4-yl formate
CID 143149320
2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid
CID 22665100
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
5-tridec-8-enylbenzene-1,3-diol
CID 53436336
5-[(E)-pentadec-8-enyl]benzene-1,3-diol
CID 6916254
5-[(8Z,11Z,16S)-16-hydroxyheptadeca-8,11-dienyl]benzene-1,3-diol
CID 156581418
[1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate
CID 73074956
5-[(E)-heptadec-4-enyl]benzene-1,3-diol
CID 11348570
5-(2-hydroxyheptadecyl)benzene-1,3-diol
CID 15775325

Frequently Asked Questions

What is the IUPAC name of 11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-9-methylundec-7-enyl]benzoate;5-(8-hydroxyundecyl)benzene-1,3-diol?
The IUPAC name of 11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-9-methylundec-7-enyl]benzoate;5-(8-hydroxyundecyl)benzene-1,3-diol (CID 161415621) is 11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-9-methylundec-7-enyl]benzoate;5-(8-hydroxyundecyl)benzene-1,3-diol.
What is the SMILES notation for 11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-9-methylundec-7-enyl]benzoate;5-(8-hydroxyundecyl)benzene-1,3-diol?
The canonical SMILES for 11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-9-methylundec-7-enyl]benzoate;5-(8-hydroxyundecyl)benzene-1,3-diol is CCCC(CCCCCCCc1cc(O)cc(O)c1)OC(=O)c1c(O)cc(O)cc1CCCCCC/C=C/C(C)CC.CCCC(O)CCCCCCCc1cc(O)cc(O)c1.CCCC(O)CCCCCCCc1cc(O)cc(O)c1C(=O)OC(CCC)CCCCCCCc1cc(O)cc(O)c1.
What is the InChIKey of 11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-9-methylundec-7-enyl]benzoate;5-(8-hydroxyundecyl)benzene-1,3-diol?
The InChIKey is VWAVPXRDHJRQCT-YWABOPJLSA-N. The full InChI is InChI=1S/C36H54O6.C35H54O7.C17H28O3/c1-4-17-33(21-16-12-8-10-14-19-28-22-30(37)25-31(38)23-28)42-36(41)35-29(24-32(39)26-34(35)40)20-15-11-7-6-9-13-18-27(3)5-2;1-3-15-28(36)19-13-9-6-8-12-18-27-23-31(39)25-33(40)34(27)35(41)42-32(16-4-2)20-14-10-5-7-11-17-26-21-29(37)24-30(38)22-26;1-2-8-15(18)10-7-5-3-4-6-9-14-11-16(19)13-17(20)12-14/h13,18,22-27,33,37-40H,4-12,14-17,19-21H2,1-3H3;21-25,28,32,36-40H,3-20H2,1-2H3;11-13,15,18-20H,2-10H2,1H3/b18-13+;;.
What are the key properties of 11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-9-methylundec-7-enyl]benzoate;5-(8-hydroxyundecyl)benzene-1,3-diol?
11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-9-methylundec-7-enyl]benzoate;5-(8-hydroxyundecyl)benzene-1,3-diol has a molecular weight of 1450.04 g/mol, XLogP of 22.12, 53 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate;11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-9-methylundec-7-enyl]benzoate;5-(8-hydroxyundecyl)benzene-1,3-diol is sourced from PubChem (CID 161415621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).