(2S)-2-ethoxycarbonyl-2-methylpent-4-enoic acid

C9H14O4 — CID 134972308

IUPAC(2S)-2-ethoxycarbonyl-2-methylpent-4-enoic acid
SMILESC=CC[C@@](C)(C(=O)O)C(=O)OCC
InChIInChI=1S/C9H14O4/c1-4-6-9(3,7(10)11)8(12)13-5-2/h4H,1,5-6H2,2-3H3,(H,10,11)/t9-/m0/s1
InChIKeyPAXMAKKZDINMRF-VIFPVBQESA-N
MW186.21 g/mol
LogP1.22
Rot. Bonds5

About (2S)-2-ethoxycarbonyl-2-methylpent-4-enoic acid

(2S)-2-ethoxycarbonyl-2-methylpent-4-enoic acid (PubChem CID 134972308) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (2S)-2-ethoxycarbonyl-2-methylpent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxycarbonyl-2-methylpent-4-enoic acid
PubChem CID134972308
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(2S)-2-ethoxycarbonyl-2-methylpent-4-enoic acid
SMILESC=CC[C@@](C)(C(=O)O)C(=O)OCC
InChIInChI=1S/C9H14O4/c1-4-6-9(3,7(10)11)8(12)13-5-2/h4H,1,5-6H2,2-3H3,(H,10,11)/t9-/m0/s1
InChIKeyPAXMAKKZDINMRF-VIFPVBQESA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxycarbonyl-2-methylpent-4-enoic acid?
The IUPAC name of (2S)-2-ethoxycarbonyl-2-methylpent-4-enoic acid (CID 134972308) is (2S)-2-ethoxycarbonyl-2-methylpent-4-enoic acid.
What is the SMILES notation for (2S)-2-ethoxycarbonyl-2-methylpent-4-enoic acid?
The canonical SMILES for (2S)-2-ethoxycarbonyl-2-methylpent-4-enoic acid is C=CC[C@@](C)(C(=O)O)C(=O)OCC.
What is the InChIKey of (2S)-2-ethoxycarbonyl-2-methylpent-4-enoic acid?
The InChIKey is PAXMAKKZDINMRF-VIFPVBQESA-N. The full InChI is InChI=1S/C9H14O4/c1-4-6-9(3,7(10)11)8(12)13-5-2/h4H,1,5-6H2,2-3H3,(H,10,11)/t9-/m0/s1.
What are the key properties of (2S)-2-ethoxycarbonyl-2-methylpent-4-enoic acid?
(2S)-2-ethoxycarbonyl-2-methylpent-4-enoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxycarbonyl-2-methylpent-4-enoic acid is sourced from PubChem (CID 134972308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).