dibutyl 2-(ethoxymethylidene)propanedioate

C14H24O5 — CID 13422486

IUPACdibutyl 2-(ethoxymethylidene)propanedioate
SMILESCCCCOC(=O)C(=COCC)C(=O)OCCCC
InChIInChI=1S/C14H24O5/c1-4-7-9-18-13(15)12(11-17-6-3)14(16)19-10-8-5-2/h11H,4-10H2,1-3H3
InChIKeyFRJVECXLKJWSGW-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.59
Rot. Bonds10

About dibutyl 2-(ethoxymethylidene)propanedioate

dibutyl 2-(ethoxymethylidene)propanedioate (PubChem CID 13422486) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is dibutyl 2-(ethoxymethylidene)propanedioate.

Molecular Properties

Compound Namedibutyl 2-(ethoxymethylidene)propanedioate
PubChem CID13422486
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Namedibutyl 2-(ethoxymethylidene)propanedioate
SMILESCCCCOC(=O)C(=COCC)C(=O)OCCCC
InChIInChI=1S/C14H24O5/c1-4-7-9-18-13(15)12(11-17-6-3)14(16)19-10-8-5-2/h11H,4-10H2,1-3H3
InChIKeyFRJVECXLKJWSGW-UHFFFAOYSA-N
XLogP2.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

dibutyl 2,3-di(ethylidene)butanedioate
CID 89106710
octyl (Z)-3-ethoxy-2-methylprop-2-enoate
CID 59895705
ethyl 2-(butoxymethylidene)-3-oxobutanoate
CID 71429406
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
dipentyl 2-ethylidenepropanedioate
CID 151511130
dibutyl 2-(2-propylhexylidene)propanedioate
CID 90311025
propyl (E)-3-ethoxy-2-methylprop-2-enoate
CID 88810340
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
2-(3-butoxy-2-methyl-3-oxoprop-1-enoxy)ethyl-trimethylazanium
CID 175345950
dibutyl 2-(2,3-dimethylbutylidene)propanedioate
CID 90311483
acetic acid;dibutyl oxalate
CID 175057200
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-(ethoxymethylidene)propanedioate?
The IUPAC name of dibutyl 2-(ethoxymethylidene)propanedioate (CID 13422486) is dibutyl 2-(ethoxymethylidene)propanedioate.
What is the SMILES notation for dibutyl 2-(ethoxymethylidene)propanedioate?
The canonical SMILES for dibutyl 2-(ethoxymethylidene)propanedioate is CCCCOC(=O)C(=COCC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-(ethoxymethylidene)propanedioate?
The InChIKey is FRJVECXLKJWSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-4-7-9-18-13(15)12(11-17-6-3)14(16)19-10-8-5-2/h11H,4-10H2,1-3H3.
What are the key properties of dibutyl 2-(ethoxymethylidene)propanedioate?
dibutyl 2-(ethoxymethylidene)propanedioate has a molecular weight of 272.34 g/mol, XLogP of 2.59, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-(ethoxymethylidene)propanedioate is sourced from PubChem (CID 13422486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).