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

C15H20O3 — CID 72708617

IUPAC2-[(3E,5E)-hepta-3,5-dienyl]-3-(methoxymethyl)benzene-1,4-diol
SMILESC/C=C/C=C/CCc1c(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/b4-3+,6-5+
InChIKeyVIRRSSOWRCQPPA-VNKDHWASSA-N
MW248.32 g/mol
LogP3.31
Rot. Bonds6

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

2-[(3E,5E)-hepta-3,5-dienyl]-3-(methoxymethyl)benzene-1,4-diol (PubChem CID 72708617) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-[(3E,5E)-hepta-3,5-dienyl]-3-(methoxymethyl)benzene-1,4-diol.

Molecular Properties

Compound Name2-[(3E,5E)-hepta-3,5-dienyl]-3-(methoxymethyl)benzene-1,4-diol
PubChem CID72708617
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-[(3E,5E)-hepta-3,5-dienyl]-3-(methoxymethyl)benzene-1,4-diol
SMILESC/C=C/C=C/CCc1c(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/b4-3+,6-5+
InChIKeyVIRRSSOWRCQPPA-VNKDHWASSA-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-[(3E,5E)-hepta-3,5-dienyl]-3-(methoxymethyl)benzene-1,4-diol?
The IUPAC name of 2-[(3E,5E)-hepta-3,5-dienyl]-3-(methoxymethyl)benzene-1,4-diol (CID 72708617) is 2-[(3E,5E)-hepta-3,5-dienyl]-3-(methoxymethyl)benzene-1,4-diol.
What is the SMILES notation for 2-[(3E,5E)-hepta-3,5-dienyl]-3-(methoxymethyl)benzene-1,4-diol?
The canonical SMILES for 2-[(3E,5E)-hepta-3,5-dienyl]-3-(methoxymethyl)benzene-1,4-diol is C/C=C/C=C/CCc1c(O)ccc(O)c1COC.
What is the InChIKey of 2-[(3E,5E)-hepta-3,5-dienyl]-3-(methoxymethyl)benzene-1,4-diol?
The InChIKey is VIRRSSOWRCQPPA-VNKDHWASSA-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/b4-3+,6-5+.
What are the key properties of 2-[(3E,5E)-hepta-3,5-dienyl]-3-(methoxymethyl)benzene-1,4-diol?
2-[(3E,5E)-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-[(3E,5E)-hepta-3,5-dienyl]-3-(methoxymethyl)benzene-1,4-diol is sourced from PubChem (CID 72708617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).