tert-butyl 2-benzylidenedecanoate

C21H32O2 — CID 150110674

IUPACtert-butyl 2-benzylidenedecanoate
SMILESCCCCCCCCC(=Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H32O2/c1-5-6-7-8-9-13-16-19(20(22)23-21(2,3)4)17-18-14-11-10-12-15-18/h10-12,14-15,17H,5-9,13,16H2,1-4H3
InChIKeyDXELRVPHJKDJPT-UHFFFAOYSA-N
MW316.49 g/mol
LogP6.16
Rot. Bonds9

About tert-butyl 2-benzylidenedecanoate

tert-butyl 2-benzylidenedecanoate (PubChem CID 150110674) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is tert-butyl 2-benzylidenedecanoate.

Molecular Properties

Compound Nametert-butyl 2-benzylidenedecanoate
PubChem CID150110674
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Nametert-butyl 2-benzylidenedecanoate
SMILESCCCCCCCCC(=Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H32O2/c1-5-6-7-8-9-13-16-19(20(22)23-21(2,3)4)17-18-14-11-10-12-15-18/h10-12,14-15,17H,5-9,13,16H2,1-4H3
InChIKeyDXELRVPHJKDJPT-UHFFFAOYSA-N
XLogP6.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-benzylidenedecanoate
CID 70212022
(2E)-2-benzylideneheptanoic acid
CID 14318164
2-benzylideneicosanamide
CID 167436455
tert-butyl (Z)-2-(dibutylamino)-3-phenylprop-2-enoate
CID 170189050
4-benzylidene-1-phenylheptadec-1-en-3-one
CID 54442724
tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium)
CID 173000326
bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium
CID 87961389
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
tert-butyl (2E)-2-benzylidene-4-methyl-5-oxohexanoate
CID 11778867
tert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate
CID 101050979
(2E)-2-benzylidenehexanoic acid
CID 5354388
[(Z)-2-chlorooct-1-enyl]benzene
CID 15271116

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzylidenedecanoate?
The IUPAC name of tert-butyl 2-benzylidenedecanoate (CID 150110674) is tert-butyl 2-benzylidenedecanoate.
What is the SMILES notation for tert-butyl 2-benzylidenedecanoate?
The canonical SMILES for tert-butyl 2-benzylidenedecanoate is CCCCCCCCC(=Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-benzylidenedecanoate?
The InChIKey is DXELRVPHJKDJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-5-6-7-8-9-13-16-19(20(22)23-21(2,3)4)17-18-14-11-10-12-15-18/h10-12,14-15,17H,5-9,13,16H2,1-4H3.
What are the key properties of tert-butyl 2-benzylidenedecanoate?
tert-butyl 2-benzylidenedecanoate has a molecular weight of 316.49 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzylidenedecanoate is sourced from PubChem (CID 150110674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).