(2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one

C21H30O4 — CID 163096096

IUPAC(2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one
SMILESCC[C@@H](C)C(=O)c1c(O)cc(O)cc1OCC=C(C)CCC=C(C)C
InChIInChI=1S/C21H30O4/c1-6-16(5)21(24)20-18(23)12-17(22)13-19(20)25-11-10-15(4)9-7-8-14(2)3/h8,10,12-13,16,22-23H,6-7,9,11H2,1-5H3/t16-/m1/s1
InChIKeyUMIJNJJRYSRDPG-MRXNPFEDSA-N
MW346.47 g/mol
LogP5.40
Rot. Bonds9

About (2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one

(2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one (PubChem CID 163096096) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one
PubChem CID163096096
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one
SMILESCC[C@@H](C)C(=O)c1c(O)cc(O)cc1OCC=C(C)CCC=C(C)C
InChIInChI=1S/C21H30O4/c1-6-16(5)21(24)20-18(23)12-17(22)13-19(20)25-11-10-15(4)9-7-8-14(2)3/h8,10,12-13,16,22-23H,6-7,9,11H2,1-5H3/t16-/m1/s1
InChIKeyUMIJNJJRYSRDPG-MRXNPFEDSA-N
XLogP5.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.40
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

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
1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone
CID 24761036
1-[4-(2,6-dimethylhepta-1,5-dienoxy)-2,6-dihydroxyphenyl]-2-methylbutan-1-one
CID 162925245
(2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one
CID 162845189
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
[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
dimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate
CID 139784072
4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid
CID 54425440
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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one?
The IUPAC name of (2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one (CID 163096096) is (2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one.
What is the SMILES notation for (2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one?
The canonical SMILES for (2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one is CC[C@@H](C)C(=O)c1c(O)cc(O)cc1OCC=C(C)CCC=C(C)C.
What is the InChIKey of (2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one?
The InChIKey is UMIJNJJRYSRDPG-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H30O4/c1-6-16(5)21(24)20-18(23)12-17(22)13-19(20)25-11-10-15(4)9-7-8-14(2)3/h8,10,12-13,16,22-23H,6-7,9,11H2,1-5H3/t16-/m1/s1.
What are the key properties of (2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one?
(2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one has a molecular weight of 346.47 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxyphenyl]-2-methylbutan-1-one is sourced from PubChem (CID 163096096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).