cis-(1R,2R)-2-[(Z)-4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxylic acid

C22H34O4 — CID 70573868

IUPACcis-(1R,2R)-2-[(Z)-4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxylic acid
SMILESCCCC[C@@H](C)[C@H](O)CC[C@H]1C=CC(=O)[C@@H]1C/C=C\C[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C22H34O4/c1-3-4-7-15(2)20(23)12-10-16-11-13-21(24)18(16)9-6-5-8-17-14-19(17)22(25)26/h5-6,11,13,15-20,23H,3-4,7-10,12,14H2,1-2H3,(H,25,26)/b6-5-/t15-,16+,17-,18-,19-,20-/m1/s1
InChIKeyMPWZEFWEHXOARM-ZNLLMIFHSA-N
MW362.51 g/mol
LogP4.38
Rot. Bonds12

About cis-(1R,2R)-2-[(Z)-4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxylic acid

cis-(1R,2R)-2-[(Z)-4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxylic acid (PubChem CID 70573868) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is cis-(1R,2R)-2-[(Z)-4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-2-[(Z)-4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxylic acid
PubChem CID70573868
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namecis-(1R,2R)-2-[(Z)-4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxylic acid
SMILESCCCC[C@@H](C)[C@H](O)CC[C@H]1C=CC(=O)[C@@H]1C/C=C\C[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C22H34O4/c1-3-4-7-15(2)20(23)12-10-16-11-13-21(24)18(16)9-6-5-8-17-14-19(17)22(25)26/h5-6,11,13,15-20,23H,3-4,7-10,12,14H2,1-2H3,(H,25,26)/b6-5-/t15-,16+,17-,18-,19-,20-/m1/s1
InChIKeyMPWZEFWEHXOARM-ZNLLMIFHSA-N
XLogP4.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[(Z)-4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-2-[(Z)-4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxylic acid (CID 70573868) is cis-(1R,2R)-2-[(Z)-4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-2-[(Z)-4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-2-[(Z)-4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxylic acid is CCCC[C@@H](C)[C@H](O)CC[C@H]1C=CC(=O)[C@@H]1C/C=C\C[C@@H]1C[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2R)-2-[(Z)-4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is MPWZEFWEHXOARM-ZNLLMIFHSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-4-7-15(2)20(23)12-10-16-11-13-21(24)18(16)9-6-5-8-17-14-19(17)22(25)26/h5-6,11,13,15-20,23H,3-4,7-10,12,14H2,1-2H3,(H,25,26)/b6-5-/t15-,16+,17-,18-,19-,20-/m1/s1.
What are the key properties of cis-(1R,2R)-2-[(Z)-4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxylic acid?
cis-(1R,2R)-2-[(Z)-4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 362.51 g/mol, XLogP of 4.38, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[(Z)-4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70573868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).