ethyl (2E)-2-(2-phenylmethoxypropylidene)hexanoate

C18H26O3 — CID 10779880

IUPACethyl (2E)-2-(2-phenylmethoxypropylidene)hexanoate
SMILESCCCC/C(=C\C(C)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H26O3/c1-4-6-12-17(18(19)20-5-2)13-15(3)21-14-16-10-8-7-9-11-16/h7-11,13,15H,4-6,12,14H2,1-3H3/b17-13+
InChIKeyLSBMKWKZBJNWQK-GHRIWEEISA-N
MW290.40 g/mol
LogP4.27
Rot. Bonds9

About ethyl (2E)-2-(2-phenylmethoxypropylidene)hexanoate

ethyl (2E)-2-(2-phenylmethoxypropylidene)hexanoate (PubChem CID 10779880) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is ethyl (2E)-2-(2-phenylmethoxypropylidene)hexanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-phenylmethoxypropylidene)hexanoate
PubChem CID10779880
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Nameethyl (2E)-2-(2-phenylmethoxypropylidene)hexanoate
SMILESCCCC/C(=C\C(C)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H26O3/c1-4-6-12-17(18(19)20-5-2)13-15(3)21-14-16-10-8-7-9-11-16/h7-11,13,15H,4-6,12,14H2,1-3H3/b17-13+
InChIKeyLSBMKWKZBJNWQK-GHRIWEEISA-N
XLogP4.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-butyl-4-methylhex-2-enoate
CID 123825599
ethyl 2-benzylidenedecanoate
CID 70212022
diethyl (3R)-2-hydroxy-3-phenylmethoxybutanedioate
CID 173467023
diethyl 3-phenylmethoxypentanedioate
CID 73212048
3-ethoxycarbonyl-5-phenylpent-2-enoic acid
CID 54034231
ethyl 2-[(4-phenylphenyl)methoxy]propanoate
CID 58354424
ethyl 2-ethyl-4-phenylpent-2-enoate
CID 123338226
ethyl 2-methylidene-4-phenyl-3-phenylmethoxybutanoate
CID 101151275
ethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate
CID 90826355
ethyl 2-benzyl-3-bromoprop-2-enoate
CID 54485927
ethyl (2Z)-2-(2-benzylcyclopropylidene)hexanoate
CID 10333451
2-hydroxy-3-phenylmethoxyhenicosan-4-one
CID 67839705

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2-phenylmethoxypropylidene)hexanoate?
The IUPAC name of ethyl (2E)-2-(2-phenylmethoxypropylidene)hexanoate (CID 10779880) is ethyl (2E)-2-(2-phenylmethoxypropylidene)hexanoate.
What is the SMILES notation for ethyl (2E)-2-(2-phenylmethoxypropylidene)hexanoate?
The canonical SMILES for ethyl (2E)-2-(2-phenylmethoxypropylidene)hexanoate is CCCC/C(=C\C(C)OCc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(2-phenylmethoxypropylidene)hexanoate?
The InChIKey is LSBMKWKZBJNWQK-GHRIWEEISA-N. The full InChI is InChI=1S/C18H26O3/c1-4-6-12-17(18(19)20-5-2)13-15(3)21-14-16-10-8-7-9-11-16/h7-11,13,15H,4-6,12,14H2,1-3H3/b17-13+.
What are the key properties of ethyl (2E)-2-(2-phenylmethoxypropylidene)hexanoate?
ethyl (2E)-2-(2-phenylmethoxypropylidene)hexanoate has a molecular weight of 290.40 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-phenylmethoxypropylidene)hexanoate is sourced from PubChem (CID 10779880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).