1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone

C18H24O5 — CID 24761036

IUPAC1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone
SMILESCC(C)=CCC/C(C)=C/COc1cc(O)cc(O)c1C(=O)CO
InChIInChI=1S/C18H24O5/c1-12(2)5-4-6-13(3)7-8-23-17-10-14(20)9-15(21)18(17)16(22)11-19/h5,7,9-10,19-21H,4,6,8,11H2,1-3H3/b13-7+
InChIKeyWZBHGSCBQIAXHJ-NTUHNPAUSA-N
MW320.39 g/mol
LogP3.34
Rot. Bonds8

About 1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone

1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone (PubChem CID 24761036) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone
PubChem CID24761036
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone
SMILESCC(C)=CCC/C(C)=C/COc1cc(O)cc(O)c1C(=O)CO
InChIInChI=1S/C18H24O5/c1-12(2)5-4-6-13(3)7-8-23-17-10-14(20)9-15(21)18(17)16(22)11-19/h5,7,9-10,19-21H,4,6,8,11H2,1-3H3/b13-7+
InChIKeyWZBHGSCBQIAXHJ-NTUHNPAUSA-N
XLogP3.34
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one
CID 163096096
1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone
CID 10859675
4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-hydroxy-N-(2-hydroxyethyl)benzamide
CID 69130580
dimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate
CID 139784072
[2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 163066717
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate
CID 159377636
4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid
CID 54425440
1-[2,4-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]phenyl]-2-methylbutan-1-one
CID 57379193
1-[2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one
CID 57379195
(2E)-3,7-dimethylocta-2,6-dien-1-ol;2-methoxyphenol
CID 174793032
(4E,7E)-1-(2,4-dihydroxyphenyl)-3,4,8,12-tetramethyltrideca-4,7,11-trien-1-one
CID 71574038

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone?
The IUPAC name of 1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone (CID 24761036) is 1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone is CC(C)=CCC/C(C)=C/COc1cc(O)cc(O)c1C(=O)CO.
What is the InChIKey of 1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone?
The InChIKey is WZBHGSCBQIAXHJ-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H24O5/c1-12(2)5-4-6-13(3)7-8-23-17-10-14(20)9-15(21)18(17)16(22)11-19/h5,7,9-10,19-21H,4,6,8,11H2,1-3H3/b13-7+.
What are the key properties of 1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone?
1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone has a molecular weight of 320.39 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone is sourced from PubChem (CID 24761036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).