2-ethylidene-3-methylpentanedioic acid

C8H12O4 — CID 85443629

IUPAC2-ethylidene-3-methylpentanedioic acid
SMILESCC=C(C(=O)O)C(C)CC(=O)O
InChIInChI=1S/C8H12O4/c1-3-6(8(11)12)5(2)4-7(9)10/h3,5H,4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyYWWMXUSXCHIVFX-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.13
Rot. Bonds4

About 2-ethylidene-3-methylpentanedioic acid

2-ethylidene-3-methylpentanedioic acid (PubChem CID 85443629) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-ethylidene-3-methylpentanedioic acid.

Molecular Properties

Compound Name2-ethylidene-3-methylpentanedioic acid
PubChem CID85443629
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-ethylidene-3-methylpentanedioic acid
SMILESCC=C(C(=O)O)C(C)CC(=O)O
InChIInChI=1S/C8H12O4/c1-3-6(8(11)12)5(2)4-7(9)10/h3,5H,4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyYWWMXUSXCHIVFX-UHFFFAOYSA-N
XLogP1.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-propyl-2-pentenoic acid, (E)-
CID 6437068
2-(1-Methylethylidene)pentanedioic acid
CID 11829911
2-Propyl-2-pentenoic acid
CID 104893
4-Formyl-3-(formylmethyl)-4-hexenoic acid
CID 59561170
Chrysanthemumdicarboxylic acid
CID 5370021
2-Sec-butyl-2-butenedioic acid
CID 5920623
schizostatin E
CID 9862523
But-1-ene-1,2,4-tricarboxylic acid
CID 5280640
(Z)-2-propylpent-2-enoic acid
CID 6439659
(Z)-3-(1-Formyl-1-propenyl)pentanedioic acid
CID 22394751
(3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid
CID 162974958
Cyclopropanecarboxylic acid, 3-(2-carboxy-1-propenyl)-2,2-dimethyl-, (1-alpha,3-beta(E))-(+)-
CID 6434143

Frequently Asked Questions

What is the IUPAC name of 2-ethylidene-3-methylpentanedioic acid?
The IUPAC name of 2-ethylidene-3-methylpentanedioic acid (CID 85443629) is 2-ethylidene-3-methylpentanedioic acid.
What is the SMILES notation for 2-ethylidene-3-methylpentanedioic acid?
The canonical SMILES for 2-ethylidene-3-methylpentanedioic acid is CC=C(C(=O)O)C(C)CC(=O)O.
What is the InChIKey of 2-ethylidene-3-methylpentanedioic acid?
The InChIKey is YWWMXUSXCHIVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-6(8(11)12)5(2)4-7(9)10/h3,5H,4H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-ethylidene-3-methylpentanedioic acid?
2-ethylidene-3-methylpentanedioic acid has a molecular weight of 172.18 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylidene-3-methylpentanedioic acid is sourced from PubChem (CID 85443629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).