1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one

C27H34O5 — CID 57243748

IUPAC1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one
SMILESCOc1ccc(CCC(=O)c2ccc(O)cc2O)c(CC=C(C)CCC=C(C)C)c1OC
InChIInChI=1S/C27H34O5/c1-18(2)7-6-8-19(3)9-13-22-20(11-16-26(31-4)27(22)32-5)10-15-24(29)23-14-12-21(28)17-25(23)30/h7,9,11-12,14,16-17,28,30H,6,8,10,13,15H2,1-5H3
InChIKeyRHAPTVWBAUZQRB-UHFFFAOYSA-N
MW438.56 g/mol
LogP6.17
Rot. Bonds11

About 1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one

1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one (PubChem CID 57243748) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one.

Molecular Properties

Compound Name1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one
PubChem CID57243748
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one
SMILESCOc1ccc(CCC(=O)c2ccc(O)cc2O)c(CC=C(C)CCC=C(C)C)c1OC
InChIInChI=1S/C27H34O5/c1-18(2)7-6-8-19(3)9-13-22-20(11-16-26(31-4)27(22)32-5)10-15-24(29)23-14-12-21(28)17-25(23)30/h7,9,11-12,14,16-17,28,30H,6,8,10,13,15H2,1-5H3
InChIKeyRHAPTVWBAUZQRB-UHFFFAOYSA-N
XLogP6.17
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one with MolForge

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Related Compounds

4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol
CID 72732382
(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 118730771
1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxy-3-methylphenyl)propan-1-one;3-(2,4-dihydroxyphenyl)-1-(2-methoxy-3,4-dimethylphenyl)propan-1-one;methane
CID 158469781
(E)-1-[2-hydroxy-4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 58856683
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
CID 71509048
1,3-bis(4-hydroxy-2-methoxyphenyl)propan-1-one
CID 139808083
4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
CID 11338875
(4E,7E)-1-(2,4-dihydroxyphenyl)-3,4,8,12-tetramethyltrideca-4,7,11-trien-1-one
CID 71574038
3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde
CID 78138070
(2S)-2-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 91602885
2-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 72972601
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-ethyl-1,3-dimethoxybenzene
CID 167459397

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one?
The IUPAC name of 1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one (CID 57243748) is 1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one.
What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one?
The canonical SMILES for 1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one is COc1ccc(CCC(=O)c2ccc(O)cc2O)c(CC=C(C)CCC=C(C)C)c1OC.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one?
The InChIKey is RHAPTVWBAUZQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O5/c1-18(2)7-6-8-19(3)9-13-22-20(11-16-26(31-4)27(22)32-5)10-15-24(29)23-14-12-21(28)17-25(23)30/h7,9,11-12,14,16-17,28,30H,6,8,10,13,15H2,1-5H3.
What are the key properties of 1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one?
1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one has a molecular weight of 438.56 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one is sourced from PubChem (CID 57243748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).