(2-tert-butyl-6-methylphenyl) 2-methylprop-2-enoate;ethane;prop-1-ene

C20H32O2 — CID 177153144

IUPAC(2-tert-butyl-6-methylphenyl) 2-methylprop-2-enoate;ethane;prop-1-ene
SMILESC=C(C)C(=O)Oc1c(C)cccc1C(C)(C)C.C=CC.CC
InChIInChI=1S/C15H20O2.C3H6.C2H6/c1-10(2)14(16)17-13-11(3)8-7-9-12(13)15(4,5)6;1-3-2;1-2/h7-9H,1H2,2-6H3;3H,1H2,2H3;1-2H3
InChIKeyMEYMXWWSYMBORM-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.99
Rot. Bonds2

About (2-tert-butyl-6-methylphenyl) 2-methylprop-2-enoate;ethane;prop-1-ene

(2-tert-butyl-6-methylphenyl) 2-methylprop-2-enoate;ethane;prop-1-ene (PubChem CID 177153144) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (2-tert-butyl-6-methylphenyl) 2-methylprop-2-enoate;ethane;prop-1-ene.

Molecular Properties

Compound Name(2-tert-butyl-6-methylphenyl) 2-methylprop-2-enoate;ethane;prop-1-ene
PubChem CID177153144
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(2-tert-butyl-6-methylphenyl) 2-methylprop-2-enoate;ethane;prop-1-ene
SMILESC=C(C)C(=O)Oc1c(C)cccc1C(C)(C)C.C=CC.CC
InChIInChI=1S/C15H20O2.C3H6.C2H6/c1-10(2)14(16)17-13-11(3)8-7-9-12(13)15(4,5)6;1-3-2;1-2/h7-9H,1H2,2-6H3;3H,1H2,2H3;1-2H3
InChIKeyMEYMXWWSYMBORM-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-6-methylphenyl) 2-methylprop-2-enoate;ethane;prop-1-ene?
The IUPAC name of (2-tert-butyl-6-methylphenyl) 2-methylprop-2-enoate;ethane;prop-1-ene (CID 177153144) is (2-tert-butyl-6-methylphenyl) 2-methylprop-2-enoate;ethane;prop-1-ene.
What is the SMILES notation for (2-tert-butyl-6-methylphenyl) 2-methylprop-2-enoate;ethane;prop-1-ene?
The canonical SMILES for (2-tert-butyl-6-methylphenyl) 2-methylprop-2-enoate;ethane;prop-1-ene is C=C(C)C(=O)Oc1c(C)cccc1C(C)(C)C.C=CC.CC.
What is the InChIKey of (2-tert-butyl-6-methylphenyl) 2-methylprop-2-enoate;ethane;prop-1-ene?
The InChIKey is MEYMXWWSYMBORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2.C3H6.C2H6/c1-10(2)14(16)17-13-11(3)8-7-9-12(13)15(4,5)6;1-3-2;1-2/h7-9H,1H2,2-6H3;3H,1H2,2H3;1-2H3.
What are the key properties of (2-tert-butyl-6-methylphenyl) 2-methylprop-2-enoate;ethane;prop-1-ene?
(2-tert-butyl-6-methylphenyl) 2-methylprop-2-enoate;ethane;prop-1-ene has a molecular weight of 304.47 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-6-methylphenyl) 2-methylprop-2-enoate;ethane;prop-1-ene is sourced from PubChem (CID 177153144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).