2-(9-hydroxynonyl)-5,6-dimethoxy-3-methylcyclohexa-1,5-diene-1,4-diol

C18H32O5 — CID 134842777

IUPAC2-(9-hydroxynonyl)-5,6-dimethoxy-3-methylcyclohexa-1,5-diene-1,4-diol
SMILESCOC1=C(OC)C(O)C(C)C(CCCCCCCCCO)=C1O
InChIInChI=1S/C18H32O5/c1-13-14(11-9-7-5-4-6-8-10-12-19)16(21)18(23-3)17(22-2)15(13)20/h13,15,19-21H,4-12H2,1-3H3
InChIKeyLPAZMVVMIIHHNQ-UHFFFAOYSA-N
MW328.45 g/mol
LogP3.43
Rot. Bonds11

About 2-(9-hydroxynonyl)-5,6-dimethoxy-3-methylcyclohexa-1,5-diene-1,4-diol

2-(9-hydroxynonyl)-5,6-dimethoxy-3-methylcyclohexa-1,5-diene-1,4-diol (PubChem CID 134842777) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-(9-hydroxynonyl)-5,6-dimethoxy-3-methylcyclohexa-1,5-diene-1,4-diol.

Molecular Properties

Compound Name2-(9-hydroxynonyl)-5,6-dimethoxy-3-methylcyclohexa-1,5-diene-1,4-diol
PubChem CID134842777
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name2-(9-hydroxynonyl)-5,6-dimethoxy-3-methylcyclohexa-1,5-diene-1,4-diol
SMILESCOC1=C(OC)C(O)C(C)C(CCCCCCCCCO)=C1O
InChIInChI=1S/C18H32O5/c1-13-14(11-9-7-5-4-6-8-10-12-19)16(21)18(23-3)17(22-2)15(13)20/h13,15,19-21H,4-12H2,1-3H3
InChIKeyLPAZMVVMIIHHNQ-UHFFFAOYSA-N
XLogP3.43
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9-hydroxynonyl)-5,6-dimethoxy-3-methylcyclohexa-1,5-diene-1,4-diol?
The IUPAC name of 2-(9-hydroxynonyl)-5,6-dimethoxy-3-methylcyclohexa-1,5-diene-1,4-diol (CID 134842777) is 2-(9-hydroxynonyl)-5,6-dimethoxy-3-methylcyclohexa-1,5-diene-1,4-diol.
What is the SMILES notation for 2-(9-hydroxynonyl)-5,6-dimethoxy-3-methylcyclohexa-1,5-diene-1,4-diol?
The canonical SMILES for 2-(9-hydroxynonyl)-5,6-dimethoxy-3-methylcyclohexa-1,5-diene-1,4-diol is COC1=C(OC)C(O)C(C)C(CCCCCCCCCO)=C1O.
What is the InChIKey of 2-(9-hydroxynonyl)-5,6-dimethoxy-3-methylcyclohexa-1,5-diene-1,4-diol?
The InChIKey is LPAZMVVMIIHHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O5/c1-13-14(11-9-7-5-4-6-8-10-12-19)16(21)18(23-3)17(22-2)15(13)20/h13,15,19-21H,4-12H2,1-3H3.
What are the key properties of 2-(9-hydroxynonyl)-5,6-dimethoxy-3-methylcyclohexa-1,5-diene-1,4-diol?
2-(9-hydroxynonyl)-5,6-dimethoxy-3-methylcyclohexa-1,5-diene-1,4-diol has a molecular weight of 328.45 g/mol, XLogP of 3.43, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-hydroxynonyl)-5,6-dimethoxy-3-methylcyclohexa-1,5-diene-1,4-diol is sourced from PubChem (CID 134842777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).