3-[(E)-16-(2,5-dihydroxy-3,6-dimethoxyphenyl)hexadec-8-enyl]-2,5-dimethoxybenzene-1,4-diol

C32H48O8 — CID 10325490

IUPAC3-[(E)-16-(2,5-dihydroxy-3,6-dimethoxyphenyl)hexadec-8-enyl]-2,5-dimethoxybenzene-1,4-diol
SMILESCOc1cc(O)c(OC)c(CCCCCCC/C=C/CCCCCCCc2c(O)c(OC)cc(O)c2OC)c1O
InChIInChI=1S/C32H48O8/c1-37-27-21-25(33)31(39-3)23(29(27)35)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-24-30(36)28(38-2)22-26(34)32(24)40-4/h5-6,21-22,33-36H,7-20H2,1-4H3/b6-5+
InChIKeyIEFQGTZLCQUKFY-AATRIKPKSA-N
MW560.73 g/mol
LogP7.57
Rot. Bonds20

About 3-[(E)-16-(2,5-dihydroxy-3,6-dimethoxyphenyl)hexadec-8-enyl]-2,5-dimethoxybenzene-1,4-diol

3-[(E)-16-(2,5-dihydroxy-3,6-dimethoxyphenyl)hexadec-8-enyl]-2,5-dimethoxybenzene-1,4-diol (PubChem CID 10325490) has the molecular formula C32H48O8 and a molecular weight of 560.73 g/mol. Its IUPAC name is 3-[(E)-16-(2,5-dihydroxy-3,6-dimethoxyphenyl)hexadec-8-enyl]-2,5-dimethoxybenzene-1,4-diol.

Molecular Properties

Compound Name3-[(E)-16-(2,5-dihydroxy-3,6-dimethoxyphenyl)hexadec-8-enyl]-2,5-dimethoxybenzene-1,4-diol
PubChem CID10325490
Molecular FormulaC32H48O8
Molecular Weight560.73 g/mol
Exact Mass560.33
IUPAC Name3-[(E)-16-(2,5-dihydroxy-3,6-dimethoxyphenyl)hexadec-8-enyl]-2,5-dimethoxybenzene-1,4-diol
SMILESCOc1cc(O)c(OC)c(CCCCCCC/C=C/CCCCCCCc2c(O)c(OC)cc(O)c2OC)c1O
InChIInChI=1S/C32H48O8/c1-37-27-21-25(33)31(39-3)23(29(27)35)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-24-30(36)28(38-2)22-26(34)32(24)40-4/h5-6,21-22,33-36H,7-20H2,1-4H3/b6-5+
InChIKeyIEFQGTZLCQUKFY-AATRIKPKSA-N
XLogP7.57
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(dimethylamino)methyl]-3-[(Z)-heptadec-10-enyl]-5-methoxybenzene-1,4-diol
CID 5387960
2,4-dimethoxy-6-pentadec-10-enylphenol
CID 78385594
2,5-dimethoxy-3-methylbenzene-1,4-diol
CID 118620662
5-ethoxy-3-[(10E,13E)-heptadeca-10,13,16-trienyl]benzene-1,2,4-triol
CID 10916441
(E)-10-(2,3,4-trimethoxy-6-methylphenyl)dec-8-en-1-ol
CID 53349042
4-butyl-5-methoxy-2-methylbenzene-1,3-diol
CID 143238612
2,5-dimethoxy-3,4-dimethylphenol
CID 84658444
2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol
CID 6440454
(4aR,9bR)-9b-heptadec-12-enyl-4a,8-dihydroxy-2,7-dimethoxy-9-pentadec-10-enyldibenzofuran-1,4-dione
CID 162856890
hexyl 4-(3-hexadecyl-2,5-dihydroxy-4-methoxyphenyl)iminobutanoate
CID 123489403
5-heptadecyl-2,3-dimethoxyphenol
CID 11794867
4-bromo-3-methoxy-5-[(E)-pentadec-10-enyl]phenol
CID 10093030

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-16-(2,5-dihydroxy-3,6-dimethoxyphenyl)hexadec-8-enyl]-2,5-dimethoxybenzene-1,4-diol?
The IUPAC name of 3-[(E)-16-(2,5-dihydroxy-3,6-dimethoxyphenyl)hexadec-8-enyl]-2,5-dimethoxybenzene-1,4-diol (CID 10325490) is 3-[(E)-16-(2,5-dihydroxy-3,6-dimethoxyphenyl)hexadec-8-enyl]-2,5-dimethoxybenzene-1,4-diol.
What is the SMILES notation for 3-[(E)-16-(2,5-dihydroxy-3,6-dimethoxyphenyl)hexadec-8-enyl]-2,5-dimethoxybenzene-1,4-diol?
The canonical SMILES for 3-[(E)-16-(2,5-dihydroxy-3,6-dimethoxyphenyl)hexadec-8-enyl]-2,5-dimethoxybenzene-1,4-diol is COc1cc(O)c(OC)c(CCCCCCC/C=C/CCCCCCCc2c(O)c(OC)cc(O)c2OC)c1O.
What is the InChIKey of 3-[(E)-16-(2,5-dihydroxy-3,6-dimethoxyphenyl)hexadec-8-enyl]-2,5-dimethoxybenzene-1,4-diol?
The InChIKey is IEFQGTZLCQUKFY-AATRIKPKSA-N. The full InChI is InChI=1S/C32H48O8/c1-37-27-21-25(33)31(39-3)23(29(27)35)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-24-30(36)28(38-2)22-26(34)32(24)40-4/h5-6,21-22,33-36H,7-20H2,1-4H3/b6-5+.
What are the key properties of 3-[(E)-16-(2,5-dihydroxy-3,6-dimethoxyphenyl)hexadec-8-enyl]-2,5-dimethoxybenzene-1,4-diol?
3-[(E)-16-(2,5-dihydroxy-3,6-dimethoxyphenyl)hexadec-8-enyl]-2,5-dimethoxybenzene-1,4-diol has a molecular weight of 560.73 g/mol, XLogP of 7.57, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-16-(2,5-dihydroxy-3,6-dimethoxyphenyl)hexadec-8-enyl]-2,5-dimethoxybenzene-1,4-diol is sourced from PubChem (CID 10325490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).