3-(carboxymethyl)-2-methylidenepentanedioic acid

C8H10O6 — CID 20849636

IUPAC3-(carboxymethyl)-2-methylidenepentanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H10O6/c1-4(8(13)14)5(2-6(9)10)3-7(11)12/h5H,1-3H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyDBTSGWPPYYQUCU-UHFFFAOYSA-N
MW202.16 g/mol
LogP0.19
Rot. Bonds6

About 3-(carboxymethyl)-2-methylidenepentanedioic acid

3-(carboxymethyl)-2-methylidenepentanedioic acid (PubChem CID 20849636) has the molecular formula C8H10O6 and a molecular weight of 202.16 g/mol. Its IUPAC name is 3-(carboxymethyl)-2-methylidenepentanedioic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-2-methylidenepentanedioic acid
PubChem CID20849636
Molecular FormulaC8H10O6
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Name3-(carboxymethyl)-2-methylidenepentanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H10O6/c1-4(8(13)14)5(2-6(9)10)3-7(11)12/h5H,1-3H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyDBTSGWPPYYQUCU-UHFFFAOYSA-N
XLogP0.19
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Isopropenylpentanedioic acid
CID 71586903
2-Methyleneglutaric acid
CID 95155
3-Butene-1,2,3-tricarboxylic acid
CID 592363
2,3-Methyleneglutaric acid
CID 123510533
3-Methyl-2-methylidenepentanoic acid
CID 14417127
2,2-Dimethyl-4-methylidenepentanedioic acid
CID 20228883
2-Ethylidene-3-methylglutaric acid
CID 85443629
2-Fluoro-4-methylidenepentanedioic acid
CID 87321628
(2S)-2-fluoro-4-methylidenepentanedioic acid
CID 87321629
(2R)-2-fluoro-4-methylidenepentanedioic acid
CID 87322484
2-Fluoro-2,3-dimethyl-4-methylidenepentanedioic acid
CID 89306269
(2R)-2-fluoro-2,3-dimethyl-4-methylidenepentanedioic acid
CID 89306301

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-2-methylidenepentanedioic acid?
The IUPAC name of 3-(carboxymethyl)-2-methylidenepentanedioic acid (CID 20849636) is 3-(carboxymethyl)-2-methylidenepentanedioic acid.
What is the SMILES notation for 3-(carboxymethyl)-2-methylidenepentanedioic acid?
The canonical SMILES for 3-(carboxymethyl)-2-methylidenepentanedioic acid is C=C(C(=O)O)C(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-(carboxymethyl)-2-methylidenepentanedioic acid?
The InChIKey is DBTSGWPPYYQUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6/c1-4(8(13)14)5(2-6(9)10)3-7(11)12/h5H,1-3H2,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 3-(carboxymethyl)-2-methylidenepentanedioic acid?
3-(carboxymethyl)-2-methylidenepentanedioic acid has a molecular weight of 202.16 g/mol, XLogP of 0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-2-methylidenepentanedioic acid is sourced from PubChem (CID 20849636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).