(2S)-2-ethyl-3-methylidenebutanedioic acid

C7H10O4 — CID 92977877

IUPAC(2S)-2-ethyl-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)[C@H](CC)C(=O)O
InChIInChI=1S/C7H10O4/c1-3-5(7(10)11)4(2)6(8)9/h5H,2-3H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKeyJYLVYKQVUQBCBP-YFKPBYRVSA-N
MW158.15 g/mol
LogP0.74
Rot. Bonds4

About (2S)-2-ethyl-3-methylidenebutanedioic acid

(2S)-2-ethyl-3-methylidenebutanedioic acid (PubChem CID 92977877) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (2S)-2-ethyl-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name(2S)-2-ethyl-3-methylidenebutanedioic acid
PubChem CID92977877
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(2S)-2-ethyl-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)[C@H](CC)C(=O)O
InChIInChI=1S/C7H10O4/c1-3-5(7(10)11)4(2)6(8)9/h5H,2-3H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKeyJYLVYKQVUQBCBP-YFKPBYRVSA-N
XLogP0.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-3-methylidenebutanedioic acid?
The IUPAC name of (2S)-2-ethyl-3-methylidenebutanedioic acid (CID 92977877) is (2S)-2-ethyl-3-methylidenebutanedioic acid.
What is the SMILES notation for (2S)-2-ethyl-3-methylidenebutanedioic acid?
The canonical SMILES for (2S)-2-ethyl-3-methylidenebutanedioic acid is C=C(C(=O)O)[C@H](CC)C(=O)O.
What is the InChIKey of (2S)-2-ethyl-3-methylidenebutanedioic acid?
The InChIKey is JYLVYKQVUQBCBP-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H10O4/c1-3-5(7(10)11)4(2)6(8)9/h5H,2-3H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1.
What are the key properties of (2S)-2-ethyl-3-methylidenebutanedioic acid?
(2S)-2-ethyl-3-methylidenebutanedioic acid has a molecular weight of 158.15 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-3-methylidenebutanedioic acid is sourced from PubChem (CID 92977877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).