1-[2,4-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]phenyl]-2-methylbutan-1-one

C21H30O5 — CID 57379193

IUPAC1-[2,4-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]phenyl]-2-methylbutan-1-one
SMILESC=C(C)C(O)CC/C(C)=C/COc1cc(O)cc(O)c1C(=O)C(C)CC
InChIInChI=1S/C21H30O5/c1-6-15(5)21(25)20-18(24)11-16(22)12-19(20)26-10-9-14(4)7-8-17(23)13(2)3/h9,11-12,15,17,22-24H,2,6-8,10H2,1,3-5H3/b14-9+
InChIKeyBVPWFRDKPLQOKL-NTEUORMPSA-N
MW362.47 g/mol
LogP4.37
Rot. Bonds10

About 1-[2,4-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]phenyl]-2-methylbutan-1-one

1-[2,4-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]phenyl]-2-methylbutan-1-one (PubChem CID 57379193) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[2,4-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]phenyl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[2,4-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]phenyl]-2-methylbutan-1-one
PubChem CID57379193
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name1-[2,4-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]phenyl]-2-methylbutan-1-one
SMILESC=C(C)C(O)CC/C(C)=C/COc1cc(O)cc(O)c1C(=O)C(C)CC
InChIInChI=1S/C21H30O5/c1-6-15(5)21(25)20-18(24)11-16(22)12-19(20)26-10-9-14(4)7-8-17(23)13(2)3/h9,11-12,15,17,22-24H,2,6-8,10H2,1,3-5H3/b14-9+
InChIKeyBVPWFRDKPLQOKL-NTEUORMPSA-N
XLogP4.37
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-[2,4-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]phenyl]-2-methylbutan-1-one?
The IUPAC name of 1-[2,4-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]phenyl]-2-methylbutan-1-one (CID 57379193) is 1-[2,4-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]phenyl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[2,4-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]phenyl]-2-methylbutan-1-one?
The canonical SMILES for 1-[2,4-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]phenyl]-2-methylbutan-1-one is C=C(C)C(O)CC/C(C)=C/COc1cc(O)cc(O)c1C(=O)C(C)CC.
What is the InChIKey of 1-[2,4-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]phenyl]-2-methylbutan-1-one?
The InChIKey is BVPWFRDKPLQOKL-NTEUORMPSA-N. The full InChI is InChI=1S/C21H30O5/c1-6-15(5)21(25)20-18(24)11-16(22)12-19(20)26-10-9-14(4)7-8-17(23)13(2)3/h9,11-12,15,17,22-24H,2,6-8,10H2,1,3-5H3/b14-9+.
What are the key properties of 1-[2,4-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]phenyl]-2-methylbutan-1-one?
1-[2,4-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]phenyl]-2-methylbutan-1-one has a molecular weight of 362.47 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]phenyl]-2-methylbutan-1-one is sourced from PubChem (CID 57379193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).