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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Related Compounds

2-methoxyethyl 2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetate
CID 66766577
2-[(1S,2S)-2-but-2-enyl-4-oxocyclopentyl]propanoic acid
CID 91423751
prop-2-ynyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate
CID 54294812
2-[2-[(Z)-but-2-enyl]-3-methyl-4-oxocyclopentyl]acetic acid
CID 66752534
2,3-dihydroxypropyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate
CID 90747842
2-(2-hydroxyethoxy)ethyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate
CID 91224338
2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid
CID 90987434
2-(2-prop-1-enylcyclopropyl)acetic acid
CID 123975419
2-(carboxymethyl)-4-oxocyclopentane-1-carboxylic acid
CID 123668596
2-(6-but-2-enyl-2,5-dimethylcyclohex-3-en-1-yl)acetic acid
CID 67765219
2-[3-oxo-2-[(E)-4-sulfooxypent-2-enyl]cyclopentyl]acetic acid
CID 87909352
2-[3-oxo-2-(4-sulfooxypent-2-enyl)cyclopentyl]acetic acid
CID 90840088

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).