3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol

C14H20O4 — CID 115816807

IUPAC3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol
SMILESC=C(C)CC(O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H20O4/c1-9(2)6-11(15)10-7-12(16-3)14(18-5)13(8-10)17-4/h7-8,11,15H,1,6H2,2-5H3
InChIKeyLCOZSBJHYMHHSE-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.71
Rot. Bonds6

About 3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol

3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol (PubChem CID 115816807) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol.

Molecular Properties

Compound Name3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol
PubChem CID115816807
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol
SMILESC=C(C)CC(O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H20O4/c1-9(2)6-11(15)10-7-12(16-3)14(18-5)13(8-10)17-4/h7-8,11,15H,1,6H2,2-5H3
InChIKeyLCOZSBJHYMHHSE-UHFFFAOYSA-N
XLogP2.71
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.71
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

1-(4-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-ol
CID 115816783
2-methoxy-1-(3,4,5-trimethoxyphenyl)ethanol
CID 79566976
2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol
CID 116830062
1-[(1R)-3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine
CID 171286282
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
2-(propan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 62773539
1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol
CID 115816915
1-(2,4-dimethoxyphenyl)-3-methylbut-3-en-1-ol
CID 115816972
2-(1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 79824429
4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one
CID 116940614
4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one
CID 67729285
1-(4-ethoxy-3,5-dimethoxyphenyl)propan-1-ol
CID 83950833

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol?
The IUPAC name of 3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol (CID 115816807) is 3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol.
What is the SMILES notation for 3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol?
The canonical SMILES for 3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol is C=C(C)CC(O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol?
The InChIKey is LCOZSBJHYMHHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(2)6-11(15)10-7-12(16-3)14(18-5)13(8-10)17-4/h7-8,11,15H,1,6H2,2-5H3.
What are the key properties of 3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol?
3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol has a molecular weight of 252.31 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol is sourced from PubChem (CID 115816807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).