(2S)-5-cyclopropyl-2-methylpent-4-ynoic acid

C9H12O2 — CID 138469715

IUPAC(2S)-5-cyclopropyl-2-methylpent-4-ynoic acid
SMILESC[C@@H](CC#CC1CC1)C(=O)O
InChIInChI=1S/C9H12O2/c1-7(9(10)11)3-2-4-8-5-6-8/h7-8H,3,5-6H2,1H3,(H,10,11)/t7-/m0/s1
InChIKeyGKKPUCIHVKHMNB-ZETCQYMHSA-N
MW152.19 g/mol
LogP1.51
Rot. Bonds2

About (2S)-5-cyclopropyl-2-methylpent-4-ynoic acid

(2S)-5-cyclopropyl-2-methylpent-4-ynoic acid (PubChem CID 138469715) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (2S)-5-cyclopropyl-2-methylpent-4-ynoic acid.

Molecular Properties

Compound Name(2S)-5-cyclopropyl-2-methylpent-4-ynoic acid
PubChem CID138469715
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(2S)-5-cyclopropyl-2-methylpent-4-ynoic acid
SMILESC[C@@H](CC#CC1CC1)C(=O)O
InChIInChI=1S/C9H12O2/c1-7(9(10)11)3-2-4-8-5-6-8/h7-8H,3,5-6H2,1H3,(H,10,11)/t7-/m0/s1
InChIKeyGKKPUCIHVKHMNB-ZETCQYMHSA-N
XLogP1.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-cyclopropyl-2-methylpent-4-ynoic acid?
The IUPAC name of (2S)-5-cyclopropyl-2-methylpent-4-ynoic acid (CID 138469715) is (2S)-5-cyclopropyl-2-methylpent-4-ynoic acid.
What is the SMILES notation for (2S)-5-cyclopropyl-2-methylpent-4-ynoic acid?
The canonical SMILES for (2S)-5-cyclopropyl-2-methylpent-4-ynoic acid is C[C@@H](CC#CC1CC1)C(=O)O.
What is the InChIKey of (2S)-5-cyclopropyl-2-methylpent-4-ynoic acid?
The InChIKey is GKKPUCIHVKHMNB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12O2/c1-7(9(10)11)3-2-4-8-5-6-8/h7-8H,3,5-6H2,1H3,(H,10,11)/t7-/m0/s1.
What are the key properties of (2S)-5-cyclopropyl-2-methylpent-4-ynoic acid?
(2S)-5-cyclopropyl-2-methylpent-4-ynoic acid has a molecular weight of 152.19 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-cyclopropyl-2-methylpent-4-ynoic acid is sourced from PubChem (CID 138469715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).