2-[(E)-10-hydroxydodec-1-en-11-ynyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol

C21H30O5 — CID 123327838

IUPAC2-[(E)-10-hydroxydodec-1-en-11-ynyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
SMILESC#CC(O)CCCCCCC/C=C/c1c(C)c(O)c(OC)c(OC)c1O
InChIInChI=1S/C21H30O5/c1-5-16(22)13-11-9-7-6-8-10-12-14-17-15(2)18(23)20(25-3)21(26-4)19(17)24/h1,12,14,16,22-24H,6-11,13H2,2-4H3/b14-12+
InChIKeyAOKFJUWVKNUEHI-WYMLVPIESA-N
MW362.47 g/mol
LogP4.16
Rot. Bonds11

About 2-[(E)-10-hydroxydodec-1-en-11-ynyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol

2-[(E)-10-hydroxydodec-1-en-11-ynyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol (PubChem CID 123327838) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[(E)-10-hydroxydodec-1-en-11-ynyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2-[(E)-10-hydroxydodec-1-en-11-ynyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
PubChem CID123327838
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name2-[(E)-10-hydroxydodec-1-en-11-ynyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
SMILESC#CC(O)CCCCCCC/C=C/c1c(C)c(O)c(OC)c(OC)c1O
InChIInChI=1S/C21H30O5/c1-5-16(22)13-11-9-7-6-8-10-12-14-17-15(2)18(23)20(25-3)21(26-4)19(17)24/h1,12,14,16,22-24H,6-11,13H2,2-4H3/b14-12+
InChIKeyAOKFJUWVKNUEHI-WYMLVPIESA-N
XLogP4.16
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enoate
CID 123895917
2-[(E)-9-(1-hydroxycyclopropyl)non-1-enyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 123576277
2,3-dimethoxy-5-methyl-6-[(E)-prop-1-enyl]benzene-1,4-diol
CID 22966628
methyl (E)-7-hydroxynon-2-en-8-ynoate
CID 102270556
2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol
CID 91097047
19-methylicos-1-yn-3-ol
CID 20847605
2-[(E)-3-hydroxyprop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol
CID 123987224
19-methylicos-4-en-1-yn-3-ol
CID 1660
2-methyl-1-octadec-1-enyl-9H-carbazole-3,4-diol
CID 91061625
(3R,6R)-octa-1,7-diyne-3,6-diol
CID 100939656
4-[(1E,16Z)-3-hydroxypentacosa-1,16-dienyl]-2,6-dimethoxyphenol
CID 141280976
3-[(E)-16-(2,5-dihydroxy-3,6-dimethoxyphenyl)hexadec-8-enyl]-2,5-dimethoxybenzene-1,4-diol
CID 10325490

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-10-hydroxydodec-1-en-11-ynyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol?
The IUPAC name of 2-[(E)-10-hydroxydodec-1-en-11-ynyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol (CID 123327838) is 2-[(E)-10-hydroxydodec-1-en-11-ynyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol.
What is the SMILES notation for 2-[(E)-10-hydroxydodec-1-en-11-ynyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol?
The canonical SMILES for 2-[(E)-10-hydroxydodec-1-en-11-ynyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol is C#CC(O)CCCCCCC/C=C/c1c(C)c(O)c(OC)c(OC)c1O.
What is the InChIKey of 2-[(E)-10-hydroxydodec-1-en-11-ynyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol?
The InChIKey is AOKFJUWVKNUEHI-WYMLVPIESA-N. The full InChI is InChI=1S/C21H30O5/c1-5-16(22)13-11-9-7-6-8-10-12-14-17-15(2)18(23)20(25-3)21(26-4)19(17)24/h1,12,14,16,22-24H,6-11,13H2,2-4H3/b14-12+.
What are the key properties of 2-[(E)-10-hydroxydodec-1-en-11-ynyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol?
2-[(E)-10-hydroxydodec-1-en-11-ynyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol has a molecular weight of 362.47 g/mol, XLogP of 4.16, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-10-hydroxydodec-1-en-11-ynyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol is sourced from PubChem (CID 123327838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).