2-(2,2-dimethylpropylidene)propanedioic acid

C8H12O4 — CID 58916017

IUPAC2-(2,2-dimethylpropylidene)propanedioic acid
SMILESCC(C)(C)C=C(C(=O)O)C(=O)O
InChIInChI=1S/C8H12O4/c1-8(2,3)4-5(6(9)10)7(11)12/h4H,1-3H3,(H,9,10)(H,11,12)
InChIKeyHCXIGDBAZYPBBL-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.13
Rot. Bonds2

About 2-(2,2-dimethylpropylidene)propanedioic acid

2-(2,2-dimethylpropylidene)propanedioic acid (PubChem CID 58916017) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-(2,2-dimethylpropylidene)propanedioic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropylidene)propanedioic acid
PubChem CID58916017
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-(2,2-dimethylpropylidene)propanedioic acid
SMILESCC(C)(C)C=C(C(=O)O)C(=O)O
InChIInChI=1S/C8H12O4/c1-8(2,3)4-5(6(9)10)7(11)12/h4H,1-3H3,(H,9,10)(H,11,12)
InChIKeyHCXIGDBAZYPBBL-UHFFFAOYSA-N
XLogP1.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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': '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

(E)-2-fluoro-4,4-dimethylpent-2-enoic acid
CID 19373367
(2Z)-2-(2,2-dimethylpropylidene)butanedioic acid
CID 89292374
dipropan-2-yl 2-(2,2-dimethylpropylidene)propanedioate
CID 134607603
(2E)-2-(2,2-dimethylpropylidene)butanedioic acid
CID 5362877
2-ethylidenepropanedioic acid
CID 15930801
(Z,3E)-3-(2,2-dimethylpropylidene)-4,5,6,6-tetramethylhept-4-en-2-one;(Z,2E)-2-(2,2-dimethylpropylidene)-4,5,5-trimethylhex-3-enoic acid
CID 159894179
3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid
CID 175316854
dimethylazanide;tris(2,2,5,5-tetramethylhex-3-en-3-ol);titanium
CID 173349363
2,2-dimethylpropanedioic acid;silver
CID 174269885
2,2-dimethylpropanedioic acid;hydrochloride
CID 87713726
(E)-4,6,6-trimethylhept-4-en-2-one
CID 12956011
4,4-diamino-2-methylpent-2-enoic acid
CID 173162988

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropylidene)propanedioic acid?
The IUPAC name of 2-(2,2-dimethylpropylidene)propanedioic acid (CID 58916017) is 2-(2,2-dimethylpropylidene)propanedioic acid.
What is the SMILES notation for 2-(2,2-dimethylpropylidene)propanedioic acid?
The canonical SMILES for 2-(2,2-dimethylpropylidene)propanedioic acid is CC(C)(C)C=C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropylidene)propanedioic acid?
The InChIKey is HCXIGDBAZYPBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-8(2,3)4-5(6(9)10)7(11)12/h4H,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 2-(2,2-dimethylpropylidene)propanedioic acid?
2-(2,2-dimethylpropylidene)propanedioic acid has a molecular weight of 172.18 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropylidene)propanedioic acid is sourced from PubChem (CID 58916017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).