2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methoxyphenol

C19H28O4 — CID 10403738

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methoxyphenol
SMILESCOc1cc(CO)c(CO)c(O)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H28O4/c1-13(2)6-5-7-14(3)8-9-16-18(23-4)10-15(11-20)17(12-21)19(16)22/h6,8,10,20-22H,5,7,9,11-12H2,1-4H3/b14-8+
InChIKeyZQWDVHGEBJGBTO-RIYZIHGNSA-N
MW320.43 g/mol
LogP3.62
Rot. Bonds8

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methoxyphenol

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methoxyphenol (PubChem CID 10403738) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methoxyphenol.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methoxyphenol
PubChem CID10403738
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methoxyphenol
SMILESCOc1cc(CO)c(CO)c(O)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H28O4/c1-13(2)6-5-7-14(3)8-9-16-18(23-4)10-15(11-20)17(12-21)19(16)22/h6,8,10,20-22H,5,7,9,11-12H2,1-4H3/b14-8+
InChIKeyZQWDVHGEBJGBTO-RIYZIHGNSA-N
XLogP3.62
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methoxyphenol?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methoxyphenol (CID 10403738) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methoxyphenol.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methoxyphenol?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methoxyphenol is COc1cc(CO)c(CO)c(O)c1C/C=C(\C)CCC=C(C)C.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methoxyphenol?
The InChIKey is ZQWDVHGEBJGBTO-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H28O4/c1-13(2)6-5-7-14(3)8-9-16-18(23-4)10-15(11-20)17(12-21)19(16)22/h6,8,10,20-22H,5,7,9,11-12H2,1-4H3/b14-8+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methoxyphenol?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methoxyphenol has a molecular weight of 320.43 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methoxyphenol is sourced from PubChem (CID 10403738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).