2-(2,2-dimethylpropyl)-3-hydroxy-4,4-dimethylpent-2-enoic acid

C12H22O3 — CID 171749300

IUPAC2-(2,2-dimethylpropyl)-3-hydroxy-4,4-dimethylpent-2-enoic acid
SMILESCC(C)(C)CC(C(=O)O)=C(O)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-11(2,3)7-8(10(14)15)9(13)12(4,5)6/h13H,7H2,1-6H3,(H,14,15)
InChIKeyMNBGQKLJQGRXBW-UHFFFAOYSA-N
MW214.30 g/mol
LogP3.37
Rot. Bonds2

About 2-(2,2-dimethylpropyl)-3-hydroxy-4,4-dimethylpent-2-enoic acid

2-(2,2-dimethylpropyl)-3-hydroxy-4,4-dimethylpent-2-enoic acid (PubChem CID 171749300) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-3-hydroxy-4,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-3-hydroxy-4,4-dimethylpent-2-enoic acid
PubChem CID171749300
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-(2,2-dimethylpropyl)-3-hydroxy-4,4-dimethylpent-2-enoic acid
SMILESCC(C)(C)CC(C(=O)O)=C(O)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-11(2,3)7-8(10(14)15)9(13)12(4,5)6/h13H,7H2,1-6H3,(H,14,15)
InChIKeyMNBGQKLJQGRXBW-UHFFFAOYSA-N
XLogP3.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethylbutanoic acid;yttrium
CID 59798482
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
CID 159178711
CID 159178711
2-imino-4,4-dimethylpentanoic acid
CID 148878932
2,3,5,5-tetramethylhex-2-enoic acid
CID 131136354
CID 174276018
CID 174276018
3,3-dimethyl-1-silylbutan-1-one
CID 154090082
oxovanadium;bis(2,2,6,6-tetramethylheptane-3,5-dione)
CID 88830247
2,2-dimethylpropanoic acid
CID 87781698
(E)-2,3-bis[2-(2,2-dimethylpropanoylamino)ethyl]but-2-enedioic acid
CID 126482920
4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneheptanoic acid
CID 87445521
hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+))
CID 139142532

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-3-hydroxy-4,4-dimethylpent-2-enoic acid?
The IUPAC name of 2-(2,2-dimethylpropyl)-3-hydroxy-4,4-dimethylpent-2-enoic acid (CID 171749300) is 2-(2,2-dimethylpropyl)-3-hydroxy-4,4-dimethylpent-2-enoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-3-hydroxy-4,4-dimethylpent-2-enoic acid?
The canonical SMILES for 2-(2,2-dimethylpropyl)-3-hydroxy-4,4-dimethylpent-2-enoic acid is CC(C)(C)CC(C(=O)O)=C(O)C(C)(C)C.
What is the InChIKey of 2-(2,2-dimethylpropyl)-3-hydroxy-4,4-dimethylpent-2-enoic acid?
The InChIKey is MNBGQKLJQGRXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-11(2,3)7-8(10(14)15)9(13)12(4,5)6/h13H,7H2,1-6H3,(H,14,15).
What are the key properties of 2-(2,2-dimethylpropyl)-3-hydroxy-4,4-dimethylpent-2-enoic acid?
2-(2,2-dimethylpropyl)-3-hydroxy-4,4-dimethylpent-2-enoic acid has a molecular weight of 214.30 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-3-hydroxy-4,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 171749300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).