2-methoxy-5-(3-methylbut-2-enyl)-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol

C14H18O3 — CID 91440442

IUPAC2-methoxy-5-(3-methylbut-2-enyl)-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol
SMILESC=c1c(O)c(OC)c(=C)c(O)c1CC=C(C)C
InChIInChI=1S/C14H18O3/c1-8(2)6-7-11-9(3)13(16)14(17-5)10(4)12(11)15/h6,15-16H,3-4,7H2,1-2,5H3
InChIKeyDGCUYJCVXNEBHO-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.44
Rot. Bonds3

About 2-methoxy-5-(3-methylbut-2-enyl)-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol

2-methoxy-5-(3-methylbut-2-enyl)-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol (PubChem CID 91440442) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-methoxy-5-(3-methylbut-2-enyl)-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol.

Molecular Properties

Compound Name2-methoxy-5-(3-methylbut-2-enyl)-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol
PubChem CID91440442
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-methoxy-5-(3-methylbut-2-enyl)-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol
SMILESC=c1c(O)c(OC)c(=C)c(O)c1CC=C(C)C
InChIInChI=1S/C14H18O3/c1-8(2)6-7-11-9(3)13(16)14(17-5)10(4)12(11)15/h6,15-16H,3-4,7H2,1-2,5H3
InChIKeyDGCUYJCVXNEBHO-UHFFFAOYSA-N
XLogP1.44
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(3-methylbut-2-enyl)-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol?
The IUPAC name of 2-methoxy-5-(3-methylbut-2-enyl)-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol (CID 91440442) is 2-methoxy-5-(3-methylbut-2-enyl)-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol.
What is the SMILES notation for 2-methoxy-5-(3-methylbut-2-enyl)-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol?
The canonical SMILES for 2-methoxy-5-(3-methylbut-2-enyl)-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol is C=c1c(O)c(OC)c(=C)c(O)c1CC=C(C)C.
What is the InChIKey of 2-methoxy-5-(3-methylbut-2-enyl)-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol?
The InChIKey is DGCUYJCVXNEBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-8(2)6-7-11-9(3)13(16)14(17-5)10(4)12(11)15/h6,15-16H,3-4,7H2,1-2,5H3.
What are the key properties of 2-methoxy-5-(3-methylbut-2-enyl)-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol?
2-methoxy-5-(3-methylbut-2-enyl)-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol has a molecular weight of 234.29 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(3-methylbut-2-enyl)-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol is sourced from PubChem (CID 91440442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).