(2S)-2-(4-ethenoxybutyl)butanedioic acid

C10H16O5 — CID 87754560

IUPAC(2S)-2-(4-ethenoxybutyl)butanedioic acid
SMILESC=COCCCC[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C10H16O5/c1-2-15-6-4-3-5-8(10(13)14)7-9(11)12/h2,8H,1,3-7H2,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyXOCHTNLTZPWZOL-QMMMGPOBSA-N
MW216.23 g/mol
LogP1.49
Rot. Bonds9

About (2S)-2-(4-ethenoxybutyl)butanedioic acid

(2S)-2-(4-ethenoxybutyl)butanedioic acid (PubChem CID 87754560) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (2S)-2-(4-ethenoxybutyl)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(4-ethenoxybutyl)butanedioic acid
PubChem CID87754560
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(2S)-2-(4-ethenoxybutyl)butanedioic acid
SMILESC=COCCCC[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C10H16O5/c1-2-15-6-4-3-5-8(10(13)14)7-9(11)12/h2,8H,1,3-7H2,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyXOCHTNLTZPWZOL-QMMMGPOBSA-N
XLogP1.49
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
2-(3-prop-2-enoyloxypropyl)butanedioic acid
CID 130234313
heptane-1,2,7-tricarboxylic acid
CID 86256210
2-(2-methoxyethyl)butanedioic acid
CID 13255587
2-(5-methylhexyl)butanedioic acid
CID 174966499
heptadecane-1,2,17-tricarboxylic acid
CID 174547232
2-(8-sulfoperoxyoctyl)butanedioic acid
CID 151386876
2-hexadecylbutanedioic acid;octadecane
CID 174480572
(2R)-2-dodecylbutanedioic acid
CID 98461760
2-(3-acetyloxypropyl)butanedioic acid
CID 10465956
2-(2-prop-2-enoylperoxyethyl)butanedioic acid
CID 87467812
CID 87764035
CID 87764035

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethenoxybutyl)butanedioic acid?
The IUPAC name of (2S)-2-(4-ethenoxybutyl)butanedioic acid (CID 87754560) is (2S)-2-(4-ethenoxybutyl)butanedioic acid.
What is the SMILES notation for (2S)-2-(4-ethenoxybutyl)butanedioic acid?
The canonical SMILES for (2S)-2-(4-ethenoxybutyl)butanedioic acid is C=COCCCC[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(4-ethenoxybutyl)butanedioic acid?
The InChIKey is XOCHTNLTZPWZOL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16O5/c1-2-15-6-4-3-5-8(10(13)14)7-9(11)12/h2,8H,1,3-7H2,(H,11,12)(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-(4-ethenoxybutyl)butanedioic acid?
(2S)-2-(4-ethenoxybutyl)butanedioic acid has a molecular weight of 216.23 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethenoxybutyl)butanedioic acid is sourced from PubChem (CID 87754560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).