2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetic acid;sulfuric acid

C11H18O7S — CID 67439900

IUPAC2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetic acid;sulfuric acid
SMILESC/C=C\CC1CC(=O)CC1CC(=O)O.O=S(=O)(O)O
InChIInChI=1S/C11H16O3.H2O4S/c1-2-3-4-8-5-10(12)6-9(8)7-11(13)14;1-5(2,3)4/h2-3,8-9H,4-7H2,1H3,(H,13,14);(H2,1,2,3,4)/b3-2-;
InChIKeyYRSJJUJNZANLKQ-OLGQORCHSA-N
MW294.32 g/mol
LogP1.37
Rot. Bonds4

About 2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetic acid;sulfuric acid

2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetic acid;sulfuric acid (PubChem CID 67439900) has the molecular formula C11H18O7S and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetic acid;sulfuric acid.

Molecular Properties

Compound Name2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetic acid;sulfuric acid
PubChem CID67439900
Molecular FormulaC11H18O7S
Molecular Weight294.32 g/mol
Exact Mass294.08
IUPAC Name2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetic acid;sulfuric acid
SMILESC/C=C\CC1CC(=O)CC1CC(=O)O.O=S(=O)(O)O
InChIInChI=1S/C11H16O3.H2O4S/c1-2-3-4-8-5-10(12)6-9(8)7-11(13)14;1-5(2,3)4/h2-3,8-9H,4-7H2,1H3,(H,13,14);(H2,1,2,3,4)/b3-2-;
InChIKeyYRSJJUJNZANLKQ-OLGQORCHSA-N
XLogP1.37
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetic acid;sulfuric acid?
The IUPAC name of 2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetic acid;sulfuric acid (CID 67439900) is 2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetic acid;sulfuric acid.
What is the SMILES notation for 2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetic acid;sulfuric acid?
The canonical SMILES for 2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetic acid;sulfuric acid is C/C=C\CC1CC(=O)CC1CC(=O)O.O=S(=O)(O)O.
What is the InChIKey of 2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetic acid;sulfuric acid?
The InChIKey is YRSJJUJNZANLKQ-OLGQORCHSA-N. The full InChI is InChI=1S/C11H16O3.H2O4S/c1-2-3-4-8-5-10(12)6-9(8)7-11(13)14;1-5(2,3)4/h2-3,8-9H,4-7H2,1H3,(H,13,14);(H2,1,2,3,4)/b3-2-;.
What are the key properties of 2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetic acid;sulfuric acid?
2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetic acid;sulfuric acid has a molecular weight of 294.32 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetic acid;sulfuric acid is sourced from PubChem (CID 67439900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).