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

C18H24O4 — CID 10859675

IUPAC1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone
SMILESCC(=O)c1c(O)cc(OC/C=C(\C)CCC=C(C)C)cc1O
InChIInChI=1S/C18H24O4/c1-12(2)6-5-7-13(3)8-9-22-15-10-16(20)18(14(4)19)17(21)11-15/h6,8,10-11,20-21H,5,7,9H2,1-4H3/b13-8+
InChIKeyLBLRLPQWUQITCP-MDWZMJQESA-N
MW304.39 g/mol
LogP4.37
Rot. Bonds7

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

1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone (PubChem CID 10859675) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone
PubChem CID10859675
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone
SMILESCC(=O)c1c(O)cc(OC/C=C(\C)CCC=C(C)C)cc1O
InChIInChI=1S/C18H24O4/c1-12(2)6-5-7-13(3)8-9-22-15-10-16(20)18(14(4)19)17(21)11-15/h6,8,10-11,20-21H,5,7,9H2,1-4H3/b13-8+
InChIKeyLBLRLPQWUQITCP-MDWZMJQESA-N
XLogP4.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748
1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone
CID 24761036
1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 162436832
(2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one
CID 163096096
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
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
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,7-dihydroxyxanthen-9-one
CID 122362406
1-(3,7-dimethylocta-2,6-dienoxy)-4-ethylbenzene
CID 54241821
1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
CID 5383734
3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid
CID 67490782
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)phenol
CID 169440921

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone?
The IUPAC name of 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone (CID 10859675) is 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone?
The canonical SMILES for 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone is CC(=O)c1c(O)cc(OC/C=C(\C)CCC=C(C)C)cc1O.
What is the InChIKey of 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone?
The InChIKey is LBLRLPQWUQITCP-MDWZMJQESA-N. The full InChI is InChI=1S/C18H24O4/c1-12(2)6-5-7-13(3)8-9-22-15-10-16(20)18(14(4)19)17(21)11-15/h6,8,10-11,20-21H,5,7,9H2,1-4H3/b13-8+.
What are the key properties of 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone?
1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone has a molecular weight of 304.39 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone is sourced from PubChem (CID 10859675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).