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

C9H14O4 — CID 118723291

IUPAC(2S)-2-butyl-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)[C@H](CCCC)C(=O)O
InChIInChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h7H,2-5H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyULDVOPUXMRCBDH-ZETCQYMHSA-N
MW186.21 g/mol
LogP1.52
Rot. Bonds6

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

(2S)-2-butyl-3-methylidenebutanedioic acid (PubChem CID 118723291) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (2S)-2-butyl-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name(2S)-2-butyl-3-methylidenebutanedioic acid
PubChem CID118723291
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(2S)-2-butyl-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)[C@H](CCCC)C(=O)O
InChIInChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h7H,2-5H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyULDVOPUXMRCBDH-ZETCQYMHSA-N
XLogP1.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.52
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-butyl-3-methylidenebutanedioic acid?
The IUPAC name of (2S)-2-butyl-3-methylidenebutanedioic acid (CID 118723291) is (2S)-2-butyl-3-methylidenebutanedioic acid.
What is the SMILES notation for (2S)-2-butyl-3-methylidenebutanedioic acid?
The canonical SMILES for (2S)-2-butyl-3-methylidenebutanedioic acid is C=C(C(=O)O)[C@H](CCCC)C(=O)O.
What is the InChIKey of (2S)-2-butyl-3-methylidenebutanedioic acid?
The InChIKey is ULDVOPUXMRCBDH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h7H,2-5H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-butyl-3-methylidenebutanedioic acid?
(2S)-2-butyl-3-methylidenebutanedioic acid has a molecular weight of 186.21 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butyl-3-methylidenebutanedioic acid is sourced from PubChem (CID 118723291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).