(2,6-ditert-butyl-4-methylphenyl) (2Z)-2-benzylidenehexanoate

C28H38O2 — CID 134884735

IUPAC(2,6-ditert-butyl-4-methylphenyl) (2Z)-2-benzylidenehexanoate
SMILESCCCC/C(=C/c1ccccc1)C(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIInChI=1S/C28H38O2/c1-9-10-16-22(19-21-14-12-11-13-15-21)26(29)30-25-23(27(3,4)5)17-20(2)18-24(25)28(6,7)8/h11-15,17-19H,9-10,16H2,1-8H3/b22-19-
InChIKeyJPPZTUBVZNWJLN-QOCHGBHMSA-N
MW406.61 g/mol
LogP7.77
Rot. Bonds6

About (2,6-ditert-butyl-4-methylphenyl) (2Z)-2-benzylidenehexanoate

(2,6-ditert-butyl-4-methylphenyl) (2Z)-2-benzylidenehexanoate (PubChem CID 134884735) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylphenyl) (2Z)-2-benzylidenehexanoate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylphenyl) (2Z)-2-benzylidenehexanoate
PubChem CID134884735
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name(2,6-ditert-butyl-4-methylphenyl) (2Z)-2-benzylidenehexanoate
SMILESCCCC/C(=C/c1ccccc1)C(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIInChI=1S/C28H38O2/c1-9-10-16-22(19-21-14-12-11-13-15-21)26(29)30-25-23(27(3,4)5)17-20(2)18-24(25)28(6,7)8/h11-15,17-19H,9-10,16H2,1-8H3/b22-19-
InChIKeyJPPZTUBVZNWJLN-QOCHGBHMSA-N
XLogP7.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-benzylidenedecanoate
CID 150110674
ethyl 2-benzylidenedecanoate
CID 70212022
(2E)-2-benzylidenehexanoic acid
CID 5354388
(2Z)-2-benzylidenehexanoate
CID 21157937
(2E)-2-benzylideneheptanoic acid
CID 14318164
2-benzylidene-1-(4-methylphenyl)heptan-1-one
CID 156784822
(2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate
CID 135080081
1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate
CID 15254869
2-benzylideneicosanamide
CID 167436455
3,5-ditert-butyl-4-hexanoyloxybenzoic acid
CID 18955837
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617
(Z)-2-nitro-1-phenylhept-1-en-3-one
CID 88769843

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylphenyl) (2Z)-2-benzylidenehexanoate?
The IUPAC name of (2,6-ditert-butyl-4-methylphenyl) (2Z)-2-benzylidenehexanoate (CID 134884735) is (2,6-ditert-butyl-4-methylphenyl) (2Z)-2-benzylidenehexanoate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylphenyl) (2Z)-2-benzylidenehexanoate?
The canonical SMILES for (2,6-ditert-butyl-4-methylphenyl) (2Z)-2-benzylidenehexanoate is CCCC/C(=C/c1ccccc1)C(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C.
What is the InChIKey of (2,6-ditert-butyl-4-methylphenyl) (2Z)-2-benzylidenehexanoate?
The InChIKey is JPPZTUBVZNWJLN-QOCHGBHMSA-N. The full InChI is InChI=1S/C28H38O2/c1-9-10-16-22(19-21-14-12-11-13-15-21)26(29)30-25-23(27(3,4)5)17-20(2)18-24(25)28(6,7)8/h11-15,17-19H,9-10,16H2,1-8H3/b22-19-.
What are the key properties of (2,6-ditert-butyl-4-methylphenyl) (2Z)-2-benzylidenehexanoate?
(2,6-ditert-butyl-4-methylphenyl) (2Z)-2-benzylidenehexanoate has a molecular weight of 406.61 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylphenyl) (2Z)-2-benzylidenehexanoate is sourced from PubChem (CID 134884735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).