(E)-3-[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol;(E)-3-[3-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol

C31H42O5 — CID 145196289

IUPAC(E)-3-[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol;(E)-3-[3-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
SMILESCC(C)=CCOc1ccc(/C=C/CO)cc1C.COc1cc(/C=C/CO)cc(C)c1OCC=C(C)C
InChIInChI=1S/C16H22O3.C15H20O2/c1-12(2)7-9-19-16-13(3)10-14(6-5-8-17)11-15(16)18-4;1-12(2)8-10-17-15-7-6-14(5-4-9-16)11-13(15)3/h5-7,10-11,17H,8-9H2,1-4H3;4-8,11,16H,9-10H2,1-3H3/b6-5+;5-4+
InChIKeyMFKLQPKIRBXGOA-MHCZMQLOSA-N
MW494.67 g/mol
LogP6.70
Rot. Bonds11

About (E)-3-[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol;(E)-3-[3-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol

(E)-3-[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol;(E)-3-[3-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol (PubChem CID 145196289) has the molecular formula C31H42O5 and a molecular weight of 494.67 g/mol. Its IUPAC name is (E)-3-[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol;(E)-3-[3-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol;(E)-3-[3-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
PubChem CID145196289
Molecular FormulaC31H42O5
Molecular Weight494.67 g/mol
Exact Mass494.30
IUPAC Name(E)-3-[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol;(E)-3-[3-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
SMILESCC(C)=CCOc1ccc(/C=C/CO)cc1C.COc1cc(/C=C/CO)cc(C)c1OCC=C(C)C
InChIInChI=1S/C16H22O3.C15H20O2/c1-12(2)7-9-19-16-13(3)10-14(6-5-8-17)11-15(16)18-4;1-12(2)8-10-17-15-7-6-14(5-4-9-16)11-13(15)3/h5-7,10-11,17H,8-9H2,1-4H3;4-8,11,16H,9-10H2,1-3H3/b6-5+;5-4+
InChIKeyMFKLQPKIRBXGOA-MHCZMQLOSA-N
XLogP6.70
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol;(E)-3-[3-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol with MolForge

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Related Compounds

3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
CID 85214400
3-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
CID 163079433
(E)-3-(4-methoxy-3-methylphenyl)prop-2-en-1-ol
CID 59912945
8-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]-2,6-dimethylocta-3,6-dien-2-ol
CID 162990839
3-[4-(7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol
CID 162868720
(E)-3-(3,4-dimethylphenyl)prop-2-en-1-ol
CID 21017863
[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]methanol;2-[4-(3-methylbut-2-enoxy)phenyl]ethanol
CID 145196302
3-(3-amino-4-methoxyphenyl)prop-2-en-1-ol
CID 66664968
5-[(E)-3-hydroxyprop-1-enyl]-2,3-dimethoxyphenol
CID 14830746
5-(3-hydroxyprop-1-enyl)-2-methoxyphenol
CID 79334673
(3Z,6E)-4-ethoxy-8-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-2,6-dimethylocta-3,6-dien-2-ol
CID 10431468
(E)-3-(4-chloro-3-methoxyphenyl)prop-2-en-1-ol
CID 130131205

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol;(E)-3-[3-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol;(E)-3-[3-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol (CID 145196289) is (E)-3-[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol;(E)-3-[3-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol;(E)-3-[3-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol;(E)-3-[3-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol is CC(C)=CCOc1ccc(/C=C/CO)cc1C.COc1cc(/C=C/CO)cc(C)c1OCC=C(C)C.
What is the InChIKey of (E)-3-[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol;(E)-3-[3-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol?
The InChIKey is MFKLQPKIRBXGOA-MHCZMQLOSA-N. The full InChI is InChI=1S/C16H22O3.C15H20O2/c1-12(2)7-9-19-16-13(3)10-14(6-5-8-17)11-15(16)18-4;1-12(2)8-10-17-15-7-6-14(5-4-9-16)11-13(15)3/h5-7,10-11,17H,8-9H2,1-4H3;4-8,11,16H,9-10H2,1-3H3/b6-5+;5-4+.
What are the key properties of (E)-3-[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol;(E)-3-[3-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol?
(E)-3-[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol;(E)-3-[3-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol has a molecular weight of 494.67 g/mol, XLogP of 6.70, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol;(E)-3-[3-methyl-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol is sourced from PubChem (CID 145196289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).