1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone

C22H32O6 — CID 11794855

IUPAC1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone
SMILESCOCOc1cc(OCOC)c(C(C)=O)c(O)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H32O6/c1-15(2)8-7-9-16(3)10-11-18-19(27-13-25-5)12-20(28-14-26-6)21(17(4)23)22(18)24/h8,10,12,24H,7,9,11,13-14H2,1-6H3/b16-10+
InChIKeyCBWRMMPWRXASFH-MHWRWJLKSA-N
MW392.49 g/mol
LogP4.80
Rot. Bonds12

About 1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone

1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone (PubChem CID 11794855) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is 1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone
PubChem CID11794855
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone
SMILESCOCOc1cc(OCOC)c(C(C)=O)c(O)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H32O6/c1-15(2)8-7-9-16(3)10-11-18-19(27-13-25-5)12-20(28-14-26-6)21(17(4)23)22(18)24/h8,10,12,24H,7,9,11,13-14H2,1-6H3/b16-10+
InChIKeyCBWRMMPWRXASFH-MHWRWJLKSA-N
XLogP4.80
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-methoxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]ethanone
CID 102394443
1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone
CID 46934836
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
CID 71509048
[3,5-bis(methoxymethoxy)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] trifluoromethanesulfonate
CID 66575383
2-(3,7-dimethylocta-2,6-dienyl)-1,3-bis(methoxymethoxy)-5-[2-(4-nitrophenyl)ethenyl]benzene
CID 68976094
1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone
CID 69472387
3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde
CID 78138070
[2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
CID 139711955
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid
CID 169440142
1-[4-hydroxy-2,6-bis(methoxymethoxy)phenyl]ethanone
CID 156853152
methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626723
[3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate
CID 156751518

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone?
The IUPAC name of 1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone (CID 11794855) is 1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone is COCOc1cc(OCOC)c(C(C)=O)c(O)c1C/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone?
The InChIKey is CBWRMMPWRXASFH-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H32O6/c1-15(2)8-7-9-16(3)10-11-18-19(27-13-25-5)12-20(28-14-26-6)21(17(4)23)22(18)24/h8,10,12,24H,7,9,11,13-14H2,1-6H3/b16-10+.
What are the key properties of 1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone?
1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone has a molecular weight of 392.49 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone is sourced from PubChem (CID 11794855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).