2-(3-methylbut-2-enyl)-4-propan-2-ylphenol;[2-(3-methylbut-2-enyl)-4-propan-2-ylphenyl] acetate

C30H42O3 — CID 157468415

IUPAC2-(3-methylbut-2-enyl)-4-propan-2-ylphenol;[2-(3-methylbut-2-enyl)-4-propan-2-ylphenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)C)cc1CC=C(C)C.CC(C)=CCc1cc(C(C)C)ccc1O
InChIInChI=1S/C16H22O2.C14H20O/c1-11(2)6-7-15-10-14(12(3)4)8-9-16(15)18-13(5)17;1-10(2)5-6-13-9-12(11(3)4)7-8-14(13)15/h6,8-10,12H,7H2,1-5H3;5,7-9,11,15H,6H2,1-4H3
InChIKeyBUSWVNWVMYJCIT-UHFFFAOYSA-N
MW450.66 g/mol
LogP8.27
Rot. Bonds7

About 2-(3-methylbut-2-enyl)-4-propan-2-ylphenol;[2-(3-methylbut-2-enyl)-4-propan-2-ylphenyl] acetate

2-(3-methylbut-2-enyl)-4-propan-2-ylphenol;[2-(3-methylbut-2-enyl)-4-propan-2-ylphenyl] acetate (PubChem CID 157468415) has the molecular formula C30H42O3 and a molecular weight of 450.66 g/mol. Its IUPAC name is 2-(3-methylbut-2-enyl)-4-propan-2-ylphenol;[2-(3-methylbut-2-enyl)-4-propan-2-ylphenyl] acetate.

Molecular Properties

Compound Name2-(3-methylbut-2-enyl)-4-propan-2-ylphenol;[2-(3-methylbut-2-enyl)-4-propan-2-ylphenyl] acetate
PubChem CID157468415
Molecular FormulaC30H42O3
Molecular Weight450.66 g/mol
Exact Mass450.31
IUPAC Name2-(3-methylbut-2-enyl)-4-propan-2-ylphenol;[2-(3-methylbut-2-enyl)-4-propan-2-ylphenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)C)cc1CC=C(C)C.CC(C)=CCc1cc(C(C)C)ccc1O
InChIInChI=1S/C16H22O2.C14H20O/c1-11(2)6-7-15-10-14(12(3)4)8-9-16(15)18-13(5)17;1-10(2)5-6-13-9-12(11(3)4)7-8-14(13)15/h6,8-10,12H,7H2,1-5H3;5,7-9,11,15H,6H2,1-4H3
InChIKeyBUSWVNWVMYJCIT-UHFFFAOYSA-N
XLogP8.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(3-methylbut-2-enyl)-4-propan-2-ylphenol;[2-(3-methylbut-2-enyl)-4-propan-2-ylphenyl] acetate?
The IUPAC name of 2-(3-methylbut-2-enyl)-4-propan-2-ylphenol;[2-(3-methylbut-2-enyl)-4-propan-2-ylphenyl] acetate (CID 157468415) is 2-(3-methylbut-2-enyl)-4-propan-2-ylphenol;[2-(3-methylbut-2-enyl)-4-propan-2-ylphenyl] acetate.
What is the SMILES notation for 2-(3-methylbut-2-enyl)-4-propan-2-ylphenol;[2-(3-methylbut-2-enyl)-4-propan-2-ylphenyl] acetate?
The canonical SMILES for 2-(3-methylbut-2-enyl)-4-propan-2-ylphenol;[2-(3-methylbut-2-enyl)-4-propan-2-ylphenyl] acetate is CC(=O)Oc1ccc(C(C)C)cc1CC=C(C)C.CC(C)=CCc1cc(C(C)C)ccc1O.
What is the InChIKey of 2-(3-methylbut-2-enyl)-4-propan-2-ylphenol;[2-(3-methylbut-2-enyl)-4-propan-2-ylphenyl] acetate?
The InChIKey is BUSWVNWVMYJCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2.C14H20O/c1-11(2)6-7-15-10-14(12(3)4)8-9-16(15)18-13(5)17;1-10(2)5-6-13-9-12(11(3)4)7-8-14(13)15/h6,8-10,12H,7H2,1-5H3;5,7-9,11,15H,6H2,1-4H3.
What are the key properties of 2-(3-methylbut-2-enyl)-4-propan-2-ylphenol;[2-(3-methylbut-2-enyl)-4-propan-2-ylphenyl] acetate?
2-(3-methylbut-2-enyl)-4-propan-2-ylphenol;[2-(3-methylbut-2-enyl)-4-propan-2-ylphenyl] acetate has a molecular weight of 450.66 g/mol, XLogP of 8.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enyl)-4-propan-2-ylphenol;[2-(3-methylbut-2-enyl)-4-propan-2-ylphenyl] acetate is sourced from PubChem (CID 157468415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).