2,2-dimethyl-3-methylidenepentanedioic acid

C8H12O4 — CID 162417910

IUPAC2,2-dimethyl-3-methylidenepentanedioic acid
SMILESC=C(CC(=O)O)C(C)(C)C(=O)O
InChIInChI=1S/C8H12O4/c1-5(4-6(9)10)8(2,3)7(11)12/h1,4H2,2-3H3,(H,9,10)(H,11,12)
InChIKeyCJCGKAZDNRCMIN-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.13
Rot. Bonds4

About 2,2-dimethyl-3-methylidenepentanedioic acid

2,2-dimethyl-3-methylidenepentanedioic acid (PubChem CID 162417910) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2,2-dimethyl-3-methylidenepentanedioic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-methylidenepentanedioic acid
PubChem CID162417910
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2,2-dimethyl-3-methylidenepentanedioic acid
SMILESC=C(CC(=O)O)C(C)(C)C(=O)O
InChIInChI=1S/C8H12O4/c1-5(4-6(9)10)8(2,3)7(11)12/h1,4H2,2-3H3,(H,9,10)(H,11,12)
InChIKeyCJCGKAZDNRCMIN-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Isopropenylpentanedioic acid
CID 71586903
2,2,4-trimethylpent-4-enoic Acid
CID 10920617
3-tert-Butyl-3-butenoic acid
CID 5282665
3-Methylenepentanedioic acid
CID 13495591
2,2-Dimethyl-4-methylidenepentanedioic acid
CID 20228883
2-Methyl-3-t-butyl-3-butenoic acid
CID 13929105
3-Tert-butyl-2-methylpenta-3,4-dienoic acid
CID 86080142
2-But-1-en-2-yl-2-methylpropanedioic acid
CID 11948248
2-Ethenyl-2,4-dimethylpent-4-enoic acid
CID 13296599
2,2-Bis(ethenyl)pentanedioic acid
CID 87309847
3-Ethylidene-2,4-dimethylpentanedioic acid
CID 88794019
2,2-Dimethyl-4-methylidenepentanedioic acid;2-methylprop-2-enoic acid
CID 122480819

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-methylidenepentanedioic acid?
The IUPAC name of 2,2-dimethyl-3-methylidenepentanedioic acid (CID 162417910) is 2,2-dimethyl-3-methylidenepentanedioic acid.
What is the SMILES notation for 2,2-dimethyl-3-methylidenepentanedioic acid?
The canonical SMILES for 2,2-dimethyl-3-methylidenepentanedioic acid is C=C(CC(=O)O)C(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-methylidenepentanedioic acid?
The InChIKey is CJCGKAZDNRCMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(4-6(9)10)8(2,3)7(11)12/h1,4H2,2-3H3,(H,9,10)(H,11,12).
What are the key properties of 2,2-dimethyl-3-methylidenepentanedioic acid?
2,2-dimethyl-3-methylidenepentanedioic 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 2,2-dimethyl-3-methylidenepentanedioic acid is sourced from PubChem (CID 162417910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).