3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol

C16H22O4 — CID 85214400

IUPAC3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
SMILESCOc1cc(C=CCO)cc(OC)c1OCC=C(C)C
InChIInChI=1S/C16H22O4/c1-12(2)7-9-20-16-14(18-3)10-13(6-5-8-17)11-15(16)19-4/h5-7,10-11,17H,8-9H2,1-4H3
InChIKeyLJFSXCYUDNGDGD-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.05
Rot. Bonds7

About 3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol

3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol (PubChem CID 85214400) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol.

Molecular Properties

Compound Name3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
PubChem CID85214400
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
SMILESCOc1cc(C=CCO)cc(OC)c1OCC=C(C)C
InChIInChI=1S/C16H22O4/c1-12(2)7-9-20-16-14(18-3)10-13(6-5-8-17)11-15(16)19-4/h5-7,10-11,17H,8-9H2,1-4H3
InChIKeyLJFSXCYUDNGDGD-UHFFFAOYSA-N
XLogP3.05
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
CID 163079433
8-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]-2,6-dimethylocta-3,6-dien-2-ol
CID 162990839
5-[(E)-3-hydroxyprop-1-enyl]-2,3-dimethoxyphenol
CID 14830746
(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-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-ol
CID 177209420
(E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)prop-2-en-1-ol
CID 44610392
3-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethoxyphenyl]prop-2-en-1-ol
CID 174472780
10-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]-2,6-dimethyldeca-3,6-dien-2-ol
CID 163027506
2-amino-4-[(E)-3-hydroxyprop-1-enyl]-6-methoxyphenol
CID 25033053
2-ethoxy-4-[(E)-3-hydroxyprop-1-enyl]-6-methoxyphenol
CID 101382375
3-(3,4,5-trimethoxyphenyl)prop-2-enyl acetate
CID 162966956

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol?
The IUPAC name of 3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol (CID 85214400) is 3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol.
What is the SMILES notation for 3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol?
The canonical SMILES for 3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol is COc1cc(C=CCO)cc(OC)c1OCC=C(C)C.
What is the InChIKey of 3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol?
The InChIKey is LJFSXCYUDNGDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-12(2)7-9-20-16-14(18-3)10-13(6-5-8-17)11-15(16)19-4/h5-7,10-11,17H,8-9H2,1-4H3.
What are the key properties of 3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol?
3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol has a molecular weight of 278.35 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol is sourced from PubChem (CID 85214400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).