1-(3,4,5-Trimethoxyphenyl)-4,4-dimethyl-1-penten-3-ol

C16H24O4 — CID 3045164

IUPAC4,4-dimethyl-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-ol
SMILESCC(C)(C)C(C=CC1=CC(=C(C(=C1)OC)OC)OC)O
InChIInChI=1S/C16H24O4/c1-16(2,3)14(17)8-7-11-9-12(18-4)15(20-6)13(10-11)19-5/h7-10,14,17H,1-6H3
InChIKeyLVYHQBFMMMDUTF-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.40
Rot. Bonds6

About 1-(3,4,5-Trimethoxyphenyl)-4,4-dimethyl-1-penten-3-ol

1-(3,4,5-Trimethoxyphenyl)-4,4-dimethyl-1-penten-3-ol (PubChem CID 3045164) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 4,4-dimethyl-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-ol.

Molecular Properties

Compound Name1-(3,4,5-Trimethoxyphenyl)-4,4-dimethyl-1-penten-3-ol
PubChem CID3045164
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name4,4-dimethyl-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-ol
SMILESCC(C)(C)C(C=CC1=CC(=C(C(=C1)OC)OC)OC)O
InChIInChI=1S/C16H24O4/c1-16(2,3)14(17)8-7-11-9-12(18-4)15(20-6)13(10-11)19-5/h7-10,14,17H,1-6H3
InChIKeyLVYHQBFMMMDUTF-UHFFFAOYSA-N
XLogP3.40
TPSA47.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity294

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-Trimethoxyphenyl)-4,4-dimethyl-1-penten-3-ol?
The IUPAC name of 1-(3,4,5-Trimethoxyphenyl)-4,4-dimethyl-1-penten-3-ol (CID 3045164) is 4,4-dimethyl-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-ol.
What is the SMILES notation for 1-(3,4,5-Trimethoxyphenyl)-4,4-dimethyl-1-penten-3-ol?
The canonical SMILES for 1-(3,4,5-Trimethoxyphenyl)-4,4-dimethyl-1-penten-3-ol is CC(C)(C)C(C=CC1=CC(=C(C(=C1)OC)OC)OC)O.
What is the InChIKey of 1-(3,4,5-Trimethoxyphenyl)-4,4-dimethyl-1-penten-3-ol?
The InChIKey is LVYHQBFMMMDUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-16(2,3)14(17)8-7-11-9-12(18-4)15(20-6)13(10-11)19-5/h7-10,14,17H,1-6H3.
What are the key properties of 1-(3,4,5-Trimethoxyphenyl)-4,4-dimethyl-1-penten-3-ol?
1-(3,4,5-Trimethoxyphenyl)-4,4-dimethyl-1-penten-3-ol has a molecular weight of 280.36 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-Trimethoxyphenyl)-4,4-dimethyl-1-penten-3-ol is sourced from PubChem (CID 3045164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).