[4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate

C18H28O2 — CID 613069

IUPAC[4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1c(C(C)C)cc(C(C)(C)C)cc1C(C)C
InChIInChI=1S/C18H28O2/c1-11(2)15-9-14(18(6,7)8)10-16(12(3)4)17(15)20-13(5)19/h9-12H,1-8H3
InChIKeyQTOGSSNEDLLOHI-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.16
Rot. Bonds3

About [4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate

[4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate (PubChem CID 613069) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is [4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate
PubChem CID613069
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name[4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1c(C(C)C)cc(C(C)(C)C)cc1C(C)C
InChIInChI=1S/C18H28O2/c1-11(2)15-9-14(18(6,7)8)10-16(12(3)4)17(15)20-13(5)19/h9-12H,1-8H3
InChIKeyQTOGSSNEDLLOHI-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.16
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

[4-hydroxy-3-methyl-2,6-di(propan-2-yl)phenyl] acetate
CID 14794456
[4-tert-butyl-2,6-bis(ethenyl)phenyl] acetate
CID 102427830
(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-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
(2-butan-2-yl-6-propan-2-ylphenyl) acetate
CID 172616842
[2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate
CID 59708783
2-(3-tert-butyl-5-propan-2-ylphenyl)propan-2-yl acetate
CID 118086801
[2,6-bis(2-propan-2-ylphenyl)phenyl] acetate
CID 101088092
(2,7-ditert-butylpyren-1-yl) acetate
CID 102214859
(2,4-ditert-butyl-6-propan-2-ylphenoxy)-fluoro-prop-1-en-2-yloxyphosphane
CID 166718025
[2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate;[2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylamino)phenyl] acetate
CID 161391789
4-methoxy-3,5-di(propan-2-yl)benzoic acid
CID 15895030

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate?
The IUPAC name of [4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate (CID 613069) is [4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate.
What is the SMILES notation for [4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate?
The canonical SMILES for [4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate is CC(=O)Oc1c(C(C)C)cc(C(C)(C)C)cc1C(C)C.
What is the InChIKey of [4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate?
The InChIKey is QTOGSSNEDLLOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-11(2)15-9-14(18(6,7)8)10-16(12(3)4)17(15)20-13(5)19/h9-12H,1-8H3.
What are the key properties of [4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate?
[4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate has a molecular weight of 276.42 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate is sourced from PubChem (CID 613069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).