[2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate

C20H30O2 — CID 59708783

IUPAC[2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate
SMILESCC(=O)Oc1c(C=C(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C20H30O2/c1-13(2)10-15-11-16(19(4,5)6)12-17(20(7,8)9)18(15)22-14(3)21/h10-12H,1-9H3
InChIKeyIIEBIHZDSADXIT-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.63
Rot. Bonds2

About [2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate

[2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate (PubChem CID 59708783) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is [2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate.

Molecular Properties

Compound Name[2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate
PubChem CID59708783
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name[2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate
SMILESCC(=O)Oc1c(C=C(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C20H30O2/c1-13(2)10-15-11-16(19(4,5)6)12-17(20(7,8)9)18(15)22-14(3)21/h10-12H,1-9H3
InChIKeyIIEBIHZDSADXIT-UHFFFAOYSA-N
XLogP5.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
[4-tert-butyl-2,6-bis(ethenyl)phenyl] acetate
CID 102427830
(E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid
CID 170873208
(2,7-ditert-butylpyren-1-yl) acetate
CID 102214859
(2-tert-butyl-6-ethenylphenyl) acetate
CID 10704049
(4-acetyl-2,6-ditert-butylphenyl) 3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)benzoate
CID 59087309
[4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate
CID 613069
(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl) acetate
CID 139138704
(2,4,6-tritert-butylphenyl) dihydrogen phosphate
CID 66794028
(3,6-ditert-butyl-2-formylphenyl) acetate
CID 11219619
[2,6-ditert-butyl-4-(1H-pyrazol-4-ylamino)phenyl] acetate
CID 67813975
[2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate
CID 101298072

Frequently Asked Questions

What is the IUPAC name of [2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate?
The IUPAC name of [2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate (CID 59708783) is [2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate.
What is the SMILES notation for [2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate?
The canonical SMILES for [2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate is CC(=O)Oc1c(C=C(C)C)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of [2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate?
The InChIKey is IIEBIHZDSADXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)10-15-11-16(19(4,5)6)12-17(20(7,8)9)18(15)22-14(3)21/h10-12H,1-9H3.
What are the key properties of [2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate?
[2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate has a molecular weight of 302.46 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate is sourced from PubChem (CID 59708783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).