ethyl (E)-10-oxo-12-phenyldodec-8-enoate

C20H28O3 — CID 11652605

IUPACethyl (E)-10-oxo-12-phenyldodec-8-enoate
SMILESCCOC(=O)CCCCCC/C=C/C(=O)CCc1ccccc1
InChIInChI=1S/C20H28O3/c1-2-23-20(22)15-11-6-4-3-5-10-14-19(21)17-16-18-12-8-7-9-13-18/h7-10,12-14H,2-6,11,15-17H2,1H3/b14-10+
InChIKeyMBXIPKQAJMWHOQ-GXDHUFHOSA-N
MW316.44 g/mol
LogP4.65
Rot. Bonds12

About ethyl (E)-10-oxo-12-phenyldodec-8-enoate

ethyl (E)-10-oxo-12-phenyldodec-8-enoate (PubChem CID 11652605) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is ethyl (E)-10-oxo-12-phenyldodec-8-enoate.

Molecular Properties

Compound Nameethyl (E)-10-oxo-12-phenyldodec-8-enoate
PubChem CID11652605
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Nameethyl (E)-10-oxo-12-phenyldodec-8-enoate
SMILESCCOC(=O)CCCCCC/C=C/C(=O)CCc1ccccc1
InChIInChI=1S/C20H28O3/c1-2-23-20(22)15-11-6-4-3-5-10-14-19(21)17-16-18-12-8-7-9-13-18/h7-10,12-14H,2-6,11,15-17H2,1H3/b14-10+
InChIKeyMBXIPKQAJMWHOQ-GXDHUFHOSA-N
XLogP4.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 102272083
ethyl (E)-9-phenylnon-7-enoate
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ethyl (E)-8-phenyloct-7-enoate
CID 139263664
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CID 12588926
ethyl (E)-9-phenylnon-2-enoate
CID 10753852
ethyl (E)-7-phenylhept-6-enoate
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(E)-1,7-diphenylhept-4-en-3-one;ethane
CID 91159824
ethyl (E)-12-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]-10-oxododec-8-enoate
CID 58685901
ethyl 3-phenylpropanoate;propanal
CID 90891703
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
[(1E,9E)-undeca-1,9-dienyl] 3-phenylpropanoate
CID 70225660

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-10-oxo-12-phenyldodec-8-enoate?
The IUPAC name of ethyl (E)-10-oxo-12-phenyldodec-8-enoate (CID 11652605) is ethyl (E)-10-oxo-12-phenyldodec-8-enoate.
What is the SMILES notation for ethyl (E)-10-oxo-12-phenyldodec-8-enoate?
The canonical SMILES for ethyl (E)-10-oxo-12-phenyldodec-8-enoate is CCOC(=O)CCCCCC/C=C/C(=O)CCc1ccccc1.
What is the InChIKey of ethyl (E)-10-oxo-12-phenyldodec-8-enoate?
The InChIKey is MBXIPKQAJMWHOQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H28O3/c1-2-23-20(22)15-11-6-4-3-5-10-14-19(21)17-16-18-12-8-7-9-13-18/h7-10,12-14H,2-6,11,15-17H2,1H3/b14-10+.
What are the key properties of ethyl (E)-10-oxo-12-phenyldodec-8-enoate?
ethyl (E)-10-oxo-12-phenyldodec-8-enoate has a molecular weight of 316.44 g/mol, XLogP of 4.65, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-10-oxo-12-phenyldodec-8-enoate is sourced from PubChem (CID 11652605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).