2-hepta-3,5-dienyl-3-(methoxymethyl)benzene-1,4-diol

C15H20O3 — CID 139586345

IUPAC2-hepta-3,5-dienyl-3-(methoxymethyl)benzene-1,4-diol
SMILESCC=CC=CCCc1c(O)ccc(O)c1COC
InChIInChI=1S/C15H20O3/c1-3-4-5-6-7-8-12-13(11-18-2)15(17)10-9-14(12)16/h3-6,9-10,16-17H,7-8,11H2,1-2H3
InChIKeyVIRRSSOWRCQPPA-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.31
Rot. Bonds6

About 2-hepta-3,5-dienyl-3-(methoxymethyl)benzene-1,4-diol

2-hepta-3,5-dienyl-3-(methoxymethyl)benzene-1,4-diol (PubChem CID 139586345) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-hepta-3,5-dienyl-3-(methoxymethyl)benzene-1,4-diol.

Molecular Properties

Compound Name2-hepta-3,5-dienyl-3-(methoxymethyl)benzene-1,4-diol
PubChem CID139586345
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-hepta-3,5-dienyl-3-(methoxymethyl)benzene-1,4-diol
SMILESCC=CC=CCCc1c(O)ccc(O)c1COC
InChIInChI=1S/C15H20O3/c1-3-4-5-6-7-8-12-13(11-18-2)15(17)10-9-14(12)16/h3-6,9-10,16-17H,7-8,11H2,1-2H3
InChIKeyVIRRSSOWRCQPPA-UHFFFAOYSA-N
XLogP3.31
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hepta-3,5-dienyl-3-(methoxymethyl)benzene-1,4-diol?
The IUPAC name of 2-hepta-3,5-dienyl-3-(methoxymethyl)benzene-1,4-diol (CID 139586345) is 2-hepta-3,5-dienyl-3-(methoxymethyl)benzene-1,4-diol.
What is the SMILES notation for 2-hepta-3,5-dienyl-3-(methoxymethyl)benzene-1,4-diol?
The canonical SMILES for 2-hepta-3,5-dienyl-3-(methoxymethyl)benzene-1,4-diol is CC=CC=CCCc1c(O)ccc(O)c1COC.
What is the InChIKey of 2-hepta-3,5-dienyl-3-(methoxymethyl)benzene-1,4-diol?
The InChIKey is VIRRSSOWRCQPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-4-5-6-7-8-12-13(11-18-2)15(17)10-9-14(12)16/h3-6,9-10,16-17H,7-8,11H2,1-2H3.
What are the key properties of 2-hepta-3,5-dienyl-3-(methoxymethyl)benzene-1,4-diol?
2-hepta-3,5-dienyl-3-(methoxymethyl)benzene-1,4-diol has a molecular weight of 248.32 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hepta-3,5-dienyl-3-(methoxymethyl)benzene-1,4-diol is sourced from PubChem (CID 139586345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).