diethyl (2E)-2-pentylidenepentanedioate

C14H24O4 — CID 11043359

IUPACdiethyl (2E)-2-pentylidenepentanedioate
SMILESCCCC/C=C(\CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H24O4/c1-4-7-8-9-12(14(16)18-6-3)10-11-13(15)17-5-2/h9H,4-8,10-11H2,1-3H3/b12-9+
InChIKeyKKSJRNMHDOCLDU-FMIVXFBMSA-N
MW256.34 g/mol
LogP3.01
Rot. Bonds9

About diethyl (2E)-2-pentylidenepentanedioate

diethyl (2E)-2-pentylidenepentanedioate (PubChem CID 11043359) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is diethyl (2E)-2-pentylidenepentanedioate.

Molecular Properties

Compound Namediethyl (2E)-2-pentylidenepentanedioate
PubChem CID11043359
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namediethyl (2E)-2-pentylidenepentanedioate
SMILESCCCC/C=C(\CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H24O4/c1-4-7-8-9-12(14(16)18-6-3)10-11-13(15)17-5-2/h9H,4-8,10-11H2,1-3H3/b12-9+
InChIKeyKKSJRNMHDOCLDU-FMIVXFBMSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

diethyl 2-(bromomethylidene)pentanedioate
CID 71342666
diethyl 2-(ethoxymethylidene)pentanedioate
CID 141443037
dodecyl 2-pentylidenedecanoate
CID 173439479
ethyl 2-acetylhept-2-enoate
CID 72741409
ethyl (5Z,7E)-dodeca-5,7-dienoate
CID 14633807
methyl (Z)-2-butylhept-2-enoate
CID 11550182
ethyl (Z)-3-hexyldec-3-enoate
CID 24977438
4-ethoxy-4-oxobutanoic acid;hexane
CID 87078954
octyl 2-butylpentadec-2-enoate
CID 57047688
diethyl (2E)-2-heptylidene-4-methylpentanedioate
CID 15370227
ethyl hexanoate;rhodium
CID 87383837
ethyl hexanoate;gadolinium
CID 174444534

Frequently Asked Questions

What is the IUPAC name of diethyl (2E)-2-pentylidenepentanedioate?
The IUPAC name of diethyl (2E)-2-pentylidenepentanedioate (CID 11043359) is diethyl (2E)-2-pentylidenepentanedioate.
What is the SMILES notation for diethyl (2E)-2-pentylidenepentanedioate?
The canonical SMILES for diethyl (2E)-2-pentylidenepentanedioate is CCCC/C=C(\CCC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (2E)-2-pentylidenepentanedioate?
The InChIKey is KKSJRNMHDOCLDU-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-7-8-9-12(14(16)18-6-3)10-11-13(15)17-5-2/h9H,4-8,10-11H2,1-3H3/b12-9+.
What are the key properties of diethyl (2E)-2-pentylidenepentanedioate?
diethyl (2E)-2-pentylidenepentanedioate has a molecular weight of 256.34 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E)-2-pentylidenepentanedioate is sourced from PubChem (CID 11043359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).