(2S)-2,4-dimethylpent-4-enoic acid

C7H12O2 — CID 25058579

IUPAC(2S)-2,4-dimethylpent-4-enoic acid
SMILESC=C(C)C[C@H](C)C(=O)O
InChIInChI=1S/C7H12O2/c1-5(2)4-6(3)7(8)9/h6H,1,4H2,2-3H3,(H,8,9)/t6-/m0/s1
InChIKeyWQBDUHHOENCMGP-LURJTMIESA-N
MW128.17 g/mol
LogP1.67
Rot. Bonds3

About (2S)-2,4-dimethylpent-4-enoic acid

(2S)-2,4-dimethylpent-4-enoic acid (PubChem CID 25058579) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (2S)-2,4-dimethylpent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2,4-dimethylpent-4-enoic acid
PubChem CID25058579
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(2S)-2,4-dimethylpent-4-enoic acid
SMILESC=C(C)C[C@H](C)C(=O)O
InChIInChI=1S/C7H12O2/c1-5(2)4-6(3)7(8)9/h6H,1,4H2,2-3H3,(H,8,9)/t6-/m0/s1
InChIKeyWQBDUHHOENCMGP-LURJTMIESA-N
XLogP1.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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

(+-)-2-n-Propyl-4-pentenoic acid
CID 104896
5-Methylhex-5-enoic acid
CID 549600
3-Methylenecyclobutanecarboxylic acid
CID 27475
2-Methylenecyclopropaneacetic acid
CID 10214381
4-Methylpent-4-enoic acid
CID 5282648
3-Isopropyl-3-butenoic acid
CID 443528
4-Methyl-2-methylene valeric acid
CID 168659
2-Methyl-5-hexenoic acid
CID 10701854
2,4-Dimethylpent-4-enoic acid
CID 12216735
(2R)-2,4-dimethylpent-4-enoic acid
CID 59093560
2,2,4-trimethylpent-4-enoic Acid
CID 10920617
4-Methyl-2-propylpent-4-enoic acid
CID 193960

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethylpent-4-enoic acid?
The IUPAC name of (2S)-2,4-dimethylpent-4-enoic acid (CID 25058579) is (2S)-2,4-dimethylpent-4-enoic acid.
What is the SMILES notation for (2S)-2,4-dimethylpent-4-enoic acid?
The canonical SMILES for (2S)-2,4-dimethylpent-4-enoic acid is C=C(C)C[C@H](C)C(=O)O.
What is the InChIKey of (2S)-2,4-dimethylpent-4-enoic acid?
The InChIKey is WQBDUHHOENCMGP-LURJTMIESA-N. The full InChI is InChI=1S/C7H12O2/c1-5(2)4-6(3)7(8)9/h6H,1,4H2,2-3H3,(H,8,9)/t6-/m0/s1.
What are the key properties of (2S)-2,4-dimethylpent-4-enoic acid?
(2S)-2,4-dimethylpent-4-enoic acid has a molecular weight of 128.17 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethylpent-4-enoic acid is sourced from PubChem (CID 25058579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).