[4-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-2,5,6-trimethylphenyl] acetate

C17H24O4 — CID 19819043

IUPAC[4-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-2,5,6-trimethylphenyl] acetate
SMILESC=CC(C)(O)CCc1c(C)c(OC(C)=O)c(C)c(C)c1O
InChIInChI=1S/C17H24O4/c1-7-17(6,20)9-8-14-12(4)16(21-13(5)18)11(3)10(2)15(14)19/h7,19-20H,1,8-9H2,2-6H3
InChIKeyDPTXTJDZMQYPRH-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.11
Rot. Bonds5

About [4-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-2,5,6-trimethylphenyl] acetate

[4-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-2,5,6-trimethylphenyl] acetate (PubChem CID 19819043) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [4-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-2,5,6-trimethylphenyl] acetate.

Molecular Properties

Compound Name[4-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-2,5,6-trimethylphenyl] acetate
PubChem CID19819043
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[4-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-2,5,6-trimethylphenyl] acetate
SMILESC=CC(C)(O)CCc1c(C)c(OC(C)=O)c(C)c(C)c1O
InChIInChI=1S/C17H24O4/c1-7-17(6,20)9-8-14-12(4)16(21-13(5)18)11(3)10(2)15(14)19/h7,19-20H,1,8-9H2,2-6H3
InChIKeyDPTXTJDZMQYPRH-UHFFFAOYSA-N
XLogP3.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-2,5,6-trimethylphenyl] acetate?
The IUPAC name of [4-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-2,5,6-trimethylphenyl] acetate (CID 19819043) is [4-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-2,5,6-trimethylphenyl] acetate.
What is the SMILES notation for [4-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-2,5,6-trimethylphenyl] acetate?
The canonical SMILES for [4-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-2,5,6-trimethylphenyl] acetate is C=CC(C)(O)CCc1c(C)c(OC(C)=O)c(C)c(C)c1O.
What is the InChIKey of [4-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-2,5,6-trimethylphenyl] acetate?
The InChIKey is DPTXTJDZMQYPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-7-17(6,20)9-8-14-12(4)16(21-13(5)18)11(3)10(2)15(14)19/h7,19-20H,1,8-9H2,2-6H3.
What are the key properties of [4-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-2,5,6-trimethylphenyl] acetate?
[4-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-2,5,6-trimethylphenyl] acetate has a molecular weight of 292.38 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-2,5,6-trimethylphenyl] acetate is sourced from PubChem (CID 19819043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).