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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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).