2-(butoxymethylidene)propanedioic acid

C8H12O5 — CID 149150850

IUPAC2-(butoxymethylidene)propanedioic acid
SMILESCCCCOC=C(C(=O)O)C(=O)O
InChIInChI=1S/C8H12O5/c1-2-3-4-13-5-6(7(9)10)8(11)12/h5H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyMOWXHJHTROWUFX-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.86
Rot. Bonds6

About 2-(butoxymethylidene)propanedioic acid

2-(butoxymethylidene)propanedioic acid (PubChem CID 149150850) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 2-(butoxymethylidene)propanedioic acid.

Molecular Properties

Compound Name2-(butoxymethylidene)propanedioic acid
PubChem CID149150850
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name2-(butoxymethylidene)propanedioic acid
SMILESCCCCOC=C(C(=O)O)C(=O)O
InChIInChI=1S/C8H12O5/c1-2-3-4-13-5-6(7(9)10)8(11)12/h5H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyMOWXHJHTROWUFX-UHFFFAOYSA-N
XLogP0.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

ethyl 2-(butoxymethylidene)-3-oxobutanoate
CID 71429406
2-(butoxymethylidene)-4,4,4-trichlorobutanoic acid
CID 152757039
3-(butoxymethylidene)pentane
CID 22234811
2-(pentoxymethylidene)pent-4-enoic acid
CID 87688784
dibutyl 2-(ethoxymethylidene)propanedioate
CID 13422486
1-pentoxyprop-1-en-2-ol
CID 173004017
(E)-but-2-enedioic acid;1-ethenoxybutane
CID 18004020
benzene;butyl formate;formic acid
CID 174830214
2-(ethoxymethylidene)-3-oxopentanoic acid
CID 87879356
2-butoxybut-2-enoic acid
CID 174830765
butyl 3-butoxy-2-cyanoprop-2-enoate
CID 86112544
(E)-2-butoxy-5-hydroxyhex-2-enoic acid
CID 88629701

Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethylidene)propanedioic acid?
The IUPAC name of 2-(butoxymethylidene)propanedioic acid (CID 149150850) is 2-(butoxymethylidene)propanedioic acid.
What is the SMILES notation for 2-(butoxymethylidene)propanedioic acid?
The canonical SMILES for 2-(butoxymethylidene)propanedioic acid is CCCCOC=C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(butoxymethylidene)propanedioic acid?
The InChIKey is MOWXHJHTROWUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-2-3-4-13-5-6(7(9)10)8(11)12/h5H,2-4H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(butoxymethylidene)propanedioic acid?
2-(butoxymethylidene)propanedioic acid has a molecular weight of 188.18 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethylidene)propanedioic acid is sourced from PubChem (CID 149150850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).