4-[(1R,2S)-2-[(Z)-7-hydroxyoct-3-en-5-ynyl]cyclopropyl]butanoic acid

C15H22O3 — CID 59055467

IUPAC4-[(1R,2S)-2-[(Z)-7-hydroxyoct-3-en-5-ynyl]cyclopropyl]butanoic acid
SMILESCC(O)C#C/C=C\CC[C@H]1C[C@H]1CCCC(=O)O
InChIInChI=1S/C15H22O3/c1-12(16)7-4-2-3-5-8-13-11-14(13)9-6-10-15(17)18/h2-3,12-14,16H,5-6,8-11H2,1H3,(H,17,18)/b3-2-/t12?,13-,14+/m0/s1
InChIKeyWGEBPPLXEQSBAB-ILTFFGNFSA-N
MW250.34 g/mol
LogP2.60
Rot. Bonds7

About 4-[(1R,2S)-2-[(Z)-7-hydroxyoct-3-en-5-ynyl]cyclopropyl]butanoic acid

4-[(1R,2S)-2-[(Z)-7-hydroxyoct-3-en-5-ynyl]cyclopropyl]butanoic acid (PubChem CID 59055467) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-[(1R,2S)-2-[(Z)-7-hydroxyoct-3-en-5-ynyl]cyclopropyl]butanoic acid.

Molecular Properties

Compound Name4-[(1R,2S)-2-[(Z)-7-hydroxyoct-3-en-5-ynyl]cyclopropyl]butanoic acid
PubChem CID59055467
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name4-[(1R,2S)-2-[(Z)-7-hydroxyoct-3-en-5-ynyl]cyclopropyl]butanoic acid
SMILESCC(O)C#C/C=C\CC[C@H]1C[C@H]1CCCC(=O)O
InChIInChI=1S/C15H22O3/c1-12(16)7-4-2-3-5-8-13-11-14(13)9-6-10-15(17)18/h2-3,12-14,16H,5-6,8-11H2,1H3,(H,17,18)/b3-2-/t12?,13-,14+/m0/s1
InChIKeyWGEBPPLXEQSBAB-ILTFFGNFSA-N
XLogP2.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(1R,2S)-2-[(Z)-7-hydroxyoct-3-en-5-ynyl]cyclopropyl]butanoic acid with MolForge

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Related Compounds

5-[2-[(E)-7-hydroxyoct-3-en-5-ynyl]cyclopropyl]pentanoic acid
CID 20579761
5-[2-[(E)-7-hydroxydodec-3-en-5-ynyl]cyclopropyl]pentanoic acid
CID 23523133
(E,12R)-12-hydroxyheptadec-8-en-10-ynoic acid
CID 125496148
5-[(1R,2R)-2-[(3Z,5E)-7-hydroxyocta-3,5-dienyl]cyclopropyl]pentanal;bis(5-[(1R,2R)-2-[(3Z,5E)-7-hydroxyocta-3,5-dienyl]cyclopropyl]pentanoic acid);(3E,5Z)-8-[(1R,2R)-2-(5-hydroxypentyl)cyclopropyl]octa-3,5-dien-2-ol;methane;oxosilver
CID 160827406
5-[(1R,2S)-2-[(3Z,5E)-7-hydroxyocta-3,5-dienyl]cyclopropyl]pentanal;bis(5-[(1R,2S)-2-[(3Z,5E)-7-hydroxyocta-3,5-dienyl]cyclopropyl]pentanoic acid);(3E,5Z)-8-[(1S,2R)-2-(5-hydroxypentyl)cyclopropyl]octa-3,5-dien-2-ol;methane;oxosilver
CID 160827405
(E)-7-[2-[(2E,4E)-6-hydroxyhepta-2,4-dienyl]cyclopropyl]hept-5-enoic acid
CID 20579782
10-(2-butylcyclopropyl)decanoic acid
CID 71374776
8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
(2S,3E,5Z)-7-[(1S,2S)-2-[(Z)-hept-2-enyl]cyclopropyl]hepta-3,5-dien-2-ol;(2R,3E,5Z)-7-[(1S,2S)-2-[(Z)-hept-2-enyl]cyclopropyl]hepta-3,5-dien-2-ol;(2S,3E,5Z)-7-[(1R,2S)-2-[(Z)-hept-2-enyl]cyclopropyl]hepta-3,5-dien-2-ol;(2R,3E,5Z)-7-[(1R,2S)-2-[(Z)-hept-2-enyl]cyclopropyl]hepta-3,5-dien-2-ol;(Z,2S)-7-[(1S,2S)-2-[(Z)-hept-2-enyl]cyclopropyl]hept-5-en-3-yn-2-ol;(Z,2R)-7-[(1S,2S)-2-[(Z)-hept-2-enyl]cyclopropyl]hept-5-en-3-yn-2-ol;(Z,2S)-7-[(1R,2S)-2-[(Z)-hept-2-enyl]cyclopropyl]hept-5-en-3-yn-2-ol;(Z,2R)-7-[(1R,2S)-2-[(Z)-hept-2-enyl]cyclopropyl]hept-5-en-3-yn-2-ol;(2S,3E,11Z)-hexadeca-3,11-dien-5-yn-2-ol;(2S,5Z,11Z)-hexadeca-5,11-dien-3-yn-2-ol;(2S,3E,5Z,11Z)-hexadeca-3,5,11-trien-2-ol
CID 158258174
3-(2-heptylcyclopropyl)propanoic acid
CID 75293982
(Z)-11-cyanoundec-10-en-6-ynoic acid
CID 10976610
16-hydroxyheptadeca-10,12,14-triynoic acid
CID 24740384

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-[(Z)-7-hydroxyoct-3-en-5-ynyl]cyclopropyl]butanoic acid?
The IUPAC name of 4-[(1R,2S)-2-[(Z)-7-hydroxyoct-3-en-5-ynyl]cyclopropyl]butanoic acid (CID 59055467) is 4-[(1R,2S)-2-[(Z)-7-hydroxyoct-3-en-5-ynyl]cyclopropyl]butanoic acid.
What is the SMILES notation for 4-[(1R,2S)-2-[(Z)-7-hydroxyoct-3-en-5-ynyl]cyclopropyl]butanoic acid?
The canonical SMILES for 4-[(1R,2S)-2-[(Z)-7-hydroxyoct-3-en-5-ynyl]cyclopropyl]butanoic acid is CC(O)C#C/C=C\CC[C@H]1C[C@H]1CCCC(=O)O.
What is the InChIKey of 4-[(1R,2S)-2-[(Z)-7-hydroxyoct-3-en-5-ynyl]cyclopropyl]butanoic acid?
The InChIKey is WGEBPPLXEQSBAB-ILTFFGNFSA-N. The full InChI is InChI=1S/C15H22O3/c1-12(16)7-4-2-3-5-8-13-11-14(13)9-6-10-15(17)18/h2-3,12-14,16H,5-6,8-11H2,1H3,(H,17,18)/b3-2-/t12?,13-,14+/m0/s1.
What are the key properties of 4-[(1R,2S)-2-[(Z)-7-hydroxyoct-3-en-5-ynyl]cyclopropyl]butanoic acid?
4-[(1R,2S)-2-[(Z)-7-hydroxyoct-3-en-5-ynyl]cyclopropyl]butanoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-[(Z)-7-hydroxyoct-3-en-5-ynyl]cyclopropyl]butanoic acid is sourced from PubChem (CID 59055467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).