2-methylbutanedioic acid;2-methylbut-3-enoic acid;2-methylpentanedioic acid

C16H26O10 — CID 118196670

IUPAC2-methylbutanedioic acid;2-methylbut-3-enoic acid;2-methylpentanedioic acid
SMILESC=CC(C)C(=O)O.CC(CC(=O)O)C(=O)O.CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C6H10O4.C5H8O4.C5H8O2/c1-4(6(9)10)2-3-5(7)8;1-3(5(8)9)2-4(6)7;1-3-4(2)5(6)7/h4H,2-3H2,1H3,(H,7,8)(H,9,10);3H,2H2,1H3,(H,6,7)(H,8,9);3-4H,1H2,2H3,(H,6,7)
InChIKeyPICILRMDIKAARJ-UHFFFAOYSA-N
MW378.37 g/mol
LogP1.65
Rot. Bonds9

About 2-methylbutanedioic acid;2-methylbut-3-enoic acid;2-methylpentanedioic acid

2-methylbutanedioic acid;2-methylbut-3-enoic acid;2-methylpentanedioic acid (PubChem CID 118196670) has the molecular formula C16H26O10 and a molecular weight of 378.37 g/mol. Its IUPAC name is 2-methylbutanedioic acid;2-methylbut-3-enoic acid;2-methylpentanedioic acid.

Molecular Properties

Compound Name2-methylbutanedioic acid;2-methylbut-3-enoic acid;2-methylpentanedioic acid
PubChem CID118196670
Molecular FormulaC16H26O10
Molecular Weight378.37 g/mol
Exact Mass378.15
IUPAC Name2-methylbutanedioic acid;2-methylbut-3-enoic acid;2-methylpentanedioic acid
SMILESC=CC(C)C(=O)O.CC(CC(=O)O)C(=O)O.CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C6H10O4.C5H8O4.C5H8O2/c1-4(6(9)10)2-3-5(7)8;1-3(5(8)9)2-4(6)7;1-3-4(2)5(6)7/h4H,2-3H2,1H3,(H,7,8)(H,9,10);3H,2H2,1H3,(H,6,7)(H,8,9);3-4H,1H2,2H3,(H,6,7)
InChIKeyPICILRMDIKAARJ-UHFFFAOYSA-N
XLogP1.65
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid
CID 159000769
2-methylpentanedioic acid;3-methylpentanedioic acid
CID 159942344
calcium;hydride;2-methylpentanedioic acid
CID 173414295
N,N-dimethylmethanamine;2-methylpentanedioic acid
CID 174605031
formic acid;3-methylhexanedioic acid
CID 91009352
(2S)-2,5-dimethylhex-5-enoic acid
CID 94864508
hexane-1,2,5-tricarboxylic acid
CID 14251275
2,6-dimethyloct-7-enoic acid
CID 59229292
(2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate
CID 171060630
(2R,4S)-2,4-dimethylheptanedioic acid
CID 177439281
2-methylhenicosanedioic acid
CID 21286141
(2S)-2-(prop-1-en-2-ylamino)pentanedioic acid
CID 89274220

Frequently Asked Questions

What is the IUPAC name of 2-methylbutanedioic acid;2-methylbut-3-enoic acid;2-methylpentanedioic acid?
The IUPAC name of 2-methylbutanedioic acid;2-methylbut-3-enoic acid;2-methylpentanedioic acid (CID 118196670) is 2-methylbutanedioic acid;2-methylbut-3-enoic acid;2-methylpentanedioic acid.
What is the SMILES notation for 2-methylbutanedioic acid;2-methylbut-3-enoic acid;2-methylpentanedioic acid?
The canonical SMILES for 2-methylbutanedioic acid;2-methylbut-3-enoic acid;2-methylpentanedioic acid is C=CC(C)C(=O)O.CC(CC(=O)O)C(=O)O.CC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-methylbutanedioic acid;2-methylbut-3-enoic acid;2-methylpentanedioic acid?
The InChIKey is PICILRMDIKAARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C5H8O4.C5H8O2/c1-4(6(9)10)2-3-5(7)8;1-3(5(8)9)2-4(6)7;1-3-4(2)5(6)7/h4H,2-3H2,1H3,(H,7,8)(H,9,10);3H,2H2,1H3,(H,6,7)(H,8,9);3-4H,1H2,2H3,(H,6,7).
What are the key properties of 2-methylbutanedioic acid;2-methylbut-3-enoic acid;2-methylpentanedioic acid?
2-methylbutanedioic acid;2-methylbut-3-enoic acid;2-methylpentanedioic acid has a molecular weight of 378.37 g/mol, XLogP of 1.65, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutanedioic acid;2-methylbut-3-enoic acid;2-methylpentanedioic acid is sourced from PubChem (CID 118196670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).