ethyl 2-benzylidenedecanoate

C19H28O2 — CID 70212022

IUPACethyl 2-benzylidenedecanoate
SMILESCCCCCCCCC(=Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H28O2/c1-3-5-6-7-8-12-15-18(19(20)21-4-2)16-17-13-10-9-11-14-17/h9-11,13-14,16H,3-8,12,15H2,1-2H3
InChIKeyCRZVSMBLJXBMSZ-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.38
Rot. Bonds10

About ethyl 2-benzylidenedecanoate

ethyl 2-benzylidenedecanoate (PubChem CID 70212022) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is ethyl 2-benzylidenedecanoate.

Molecular Properties

Compound Nameethyl 2-benzylidenedecanoate
PubChem CID70212022
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Nameethyl 2-benzylidenedecanoate
SMILESCCCCCCCCC(=Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H28O2/c1-3-5-6-7-8-12-15-18(19(20)21-4-2)16-17-13-10-9-11-14-17/h9-11,13-14,16H,3-8,12,15H2,1-2H3
InChIKeyCRZVSMBLJXBMSZ-UHFFFAOYSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.38
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

2-benzylideneicosanamide
CID 167436455
tert-butyl 2-benzylidenedecanoate
CID 150110674
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617
(2E)-2-benzylideneheptanoic acid
CID 14318164
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
[(Z)-2-ethoxynon-1-enyl]benzene
CID 134932446
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CID 12021311
ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate
CID 141175136
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
4-benzylidene-1-phenylheptadec-1-en-3-one
CID 54442724
ethyl (E)-2-butoxy-3-phenylprop-2-enoate
CID 70582415

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylidenedecanoate?
The IUPAC name of ethyl 2-benzylidenedecanoate (CID 70212022) is ethyl 2-benzylidenedecanoate.
What is the SMILES notation for ethyl 2-benzylidenedecanoate?
The canonical SMILES for ethyl 2-benzylidenedecanoate is CCCCCCCCC(=Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-benzylidenedecanoate?
The InChIKey is CRZVSMBLJXBMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-3-5-6-7-8-12-15-18(19(20)21-4-2)16-17-13-10-9-11-14-17/h9-11,13-14,16H,3-8,12,15H2,1-2H3.
What are the key properties of ethyl 2-benzylidenedecanoate?
ethyl 2-benzylidenedecanoate has a molecular weight of 288.43 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylidenedecanoate is sourced from PubChem (CID 70212022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).