[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]methanol;2-[4-(3-methylbut-2-enoxy)phenyl]ethanol

C27H38O5 — CID 145196302

IUPAC[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]methanol;2-[4-(3-methylbut-2-enoxy)phenyl]ethanol
SMILESCC(C)=CCOc1ccc(CCO)cc1.COc1cc(CO)cc(C)c1OCC=C(C)C
InChIInChI=1S/C14H20O3.C13H18O2/c1-10(2)5-6-17-14-11(3)7-12(9-15)8-13(14)16-4;1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h5,7-8,15H,6,9H2,1-4H3;3-6,8,14H,7,9-10H2,1-2H3
InChIKeyMSNCSWNRNFRWOJ-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.41
Rot. Bonds10

About [3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]methanol;2-[4-(3-methylbut-2-enoxy)phenyl]ethanol

[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]methanol;2-[4-(3-methylbut-2-enoxy)phenyl]ethanol (PubChem CID 145196302) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is [3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]methanol;2-[4-(3-methylbut-2-enoxy)phenyl]ethanol.

Molecular Properties

Compound Name[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]methanol;2-[4-(3-methylbut-2-enoxy)phenyl]ethanol
PubChem CID145196302
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Name[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]methanol;2-[4-(3-methylbut-2-enoxy)phenyl]ethanol
SMILESCC(C)=CCOc1ccc(CCO)cc1.COc1cc(CO)cc(C)c1OCC=C(C)C
InChIInChI=1S/C14H20O3.C13H18O2/c1-10(2)5-6-17-14-11(3)7-12(9-15)8-13(14)16-4;1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h5,7-8,15H,6,9H2,1-4H3;3-6,8,14H,7,9-10H2,1-2H3
InChIKeyMSNCSWNRNFRWOJ-UHFFFAOYSA-N
XLogP5.41
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxy-5-methylphenyl)ethanol
CID 117286355
(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
3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
CID 85214400
2-[4-(3-methylbut-2-enoxy)phenyl]acetonitrile
CID 5315425
[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]methanamine
CID 60879625
2-methoxy-1-(methoxymethoxy)-4-(3-methylbut-2-enoxy)benzene
CID 11207483
[4-[[4-[[4-(hydroxymethyl)phenoxy]methyl]-2,5-dimethoxyphenyl]methoxy]phenyl]methanol
CID 101236139
N-[[4-(3-methylbut-2-enoxy)phenyl]methyl]ethanamine
CID 60878952
[3,5-dimethoxy-4-(2-phenylethoxy)phenyl]methanol
CID 43516716
1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine
CID 60887344
2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine
CID 104666763
[4-[(Z)-4-[4-(hydroxymethyl)phenoxy]but-2-enoxy]phenyl]methanol
CID 19261739

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]methanol;2-[4-(3-methylbut-2-enoxy)phenyl]ethanol?
The IUPAC name of [3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]methanol;2-[4-(3-methylbut-2-enoxy)phenyl]ethanol (CID 145196302) is [3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]methanol;2-[4-(3-methylbut-2-enoxy)phenyl]ethanol.
What is the SMILES notation for [3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]methanol;2-[4-(3-methylbut-2-enoxy)phenyl]ethanol?
The canonical SMILES for [3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]methanol;2-[4-(3-methylbut-2-enoxy)phenyl]ethanol is CC(C)=CCOc1ccc(CCO)cc1.COc1cc(CO)cc(C)c1OCC=C(C)C.
What is the InChIKey of [3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]methanol;2-[4-(3-methylbut-2-enoxy)phenyl]ethanol?
The InChIKey is MSNCSWNRNFRWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3.C13H18O2/c1-10(2)5-6-17-14-11(3)7-12(9-15)8-13(14)16-4;1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h5,7-8,15H,6,9H2,1-4H3;3-6,8,14H,7,9-10H2,1-2H3.
What are the key properties of [3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]methanol;2-[4-(3-methylbut-2-enoxy)phenyl]ethanol?
[3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]methanol;2-[4-(3-methylbut-2-enoxy)phenyl]ethanol has a molecular weight of 442.60 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-5-methyl-4-(3-methylbut-2-enoxy)phenyl]methanol;2-[4-(3-methylbut-2-enoxy)phenyl]ethanol is sourced from PubChem (CID 145196302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).