(E,2R)-2,3-dimethylpent-3-enoic acid

C7H12O2 — CID 14452500

IUPAC(E,2R)-2,3-dimethylpent-3-enoic acid
SMILESC/C=C(\C)[C@@H](C)C(=O)O
InChIInChI=1S/C7H12O2/c1-4-5(2)6(3)7(8)9/h4,6H,1-3H3,(H,8,9)/b5-4+/t6-/m1/s1
InChIKeyWKNDOKOXDLGPLL-BMMSZFGTSA-N
MW128.17 g/mol
LogP1.67
Rot. Bonds2

About (E,2R)-2,3-dimethylpent-3-enoic acid

(E,2R)-2,3-dimethylpent-3-enoic acid (PubChem CID 14452500) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (E,2R)-2,3-dimethylpent-3-enoic acid.

Molecular Properties

Compound Name(E,2R)-2,3-dimethylpent-3-enoic acid
PubChem CID14452500
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(E,2R)-2,3-dimethylpent-3-enoic acid
SMILESC/C=C(\C)[C@@H](C)C(=O)O
InChIInChI=1S/C7H12O2/c1-4-5(2)6(3)7(8)9/h4,6H,1-3H3,(H,8,9)/b5-4+/t6-/m1/s1
InChIKeyWKNDOKOXDLGPLL-BMMSZFGTSA-N
XLogP1.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-3-pentenoic acid
CID 68158
2-Methyl-3-pentenoic acid, (3Z)-
CID 71587183
2-Methylpent-3-enoic acid
CID 61969
2-Methyl-3-pentenoic acid, (3E)-
CID 6435866
2-Methylcycloprop-2-ene-1-carboxylic acid
CID 12474694
1,4-Dihydro-2-methylbenzoic acid
CID 564581
5-Methyl-4-hexenoic acid
CID 12425324
4-Methylhex-3-enoic acid
CID 14197237
5-Methyl-hex-3-enoic acid
CID 138549
(3Z)-3,7-dimethylocta-3,6-dienoic acid
CID 15109116
(4E)-2-methylhex-4-enoic acid
CID 10290806
3,4-Dimethylpent-3-enoic acid
CID 12682209

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2,3-dimethylpent-3-enoic acid?
The IUPAC name of (E,2R)-2,3-dimethylpent-3-enoic acid (CID 14452500) is (E,2R)-2,3-dimethylpent-3-enoic acid.
What is the SMILES notation for (E,2R)-2,3-dimethylpent-3-enoic acid?
The canonical SMILES for (E,2R)-2,3-dimethylpent-3-enoic acid is C/C=C(\C)[C@@H](C)C(=O)O.
What is the InChIKey of (E,2R)-2,3-dimethylpent-3-enoic acid?
The InChIKey is WKNDOKOXDLGPLL-BMMSZFGTSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-5(2)6(3)7(8)9/h4,6H,1-3H3,(H,8,9)/b5-4+/t6-/m1/s1.
What are the key properties of (E,2R)-2,3-dimethylpent-3-enoic acid?
(E,2R)-2,3-dimethylpent-3-enoic acid has a molecular weight of 128.17 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2,3-dimethylpent-3-enoic acid is sourced from PubChem (CID 14452500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).