(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid

C22H32O4 — CID 18608468

IUPAC(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESCC1/C(=C\CCC(=O)O)[C@H]2CC[C@@H](O)[C@H](C#CC(O)C3CCCCC3)[C@@H]12
InChIInChI=1S/C22H32O4/c1-14-16(8-5-9-21(25)26)17-10-13-20(24)18(22(14)17)11-12-19(23)15-6-3-2-4-7-15/h8,14-15,17-20,22-24H,2-7,9-10,13H2,1H3,(H,25,26)/b16-8+/t14?,17-,18+,19?,20-,22+/m1/s1
InChIKeyIPHZMKYFKPDFPL-IIKJHTIQSA-N
MW360.49 g/mol
LogP3.38
Rot. Bonds4

About (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid

(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid (PubChem CID 18608468) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid.

Molecular Properties

Compound Name(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
PubChem CID18608468
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESCC1/C(=C\CCC(=O)O)[C@H]2CC[C@@H](O)[C@H](C#CC(O)C3CCCCC3)[C@@H]12
InChIInChI=1S/C22H32O4/c1-14-16(8-5-9-21(25)26)17-10-13-20(24)18(22(14)17)11-12-19(23)15-6-3-2-4-7-15/h8,14-15,17-20,22-24H,2-7,9-10,13H2,1H3,(H,25,26)/b16-8+/t14?,17-,18+,19?,20-,22+/m1/s1
InChIKeyIPHZMKYFKPDFPL-IIKJHTIQSA-N
XLogP3.38
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The IUPAC name of (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid (CID 18608468) is (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid.
What is the SMILES notation for (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The canonical SMILES for (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid is CC1/C(=C\CCC(=O)O)[C@H]2CC[C@@H](O)[C@H](C#CC(O)C3CCCCC3)[C@@H]12.
What is the InChIKey of (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The InChIKey is IPHZMKYFKPDFPL-IIKJHTIQSA-N. The full InChI is InChI=1S/C22H32O4/c1-14-16(8-5-9-21(25)26)17-10-13-20(24)18(22(14)17)11-12-19(23)15-6-3-2-4-7-15/h8,14-15,17-20,22-24H,2-7,9-10,13H2,1H3,(H,25,26)/b16-8+/t14?,17-,18+,19?,20-,22+/m1/s1.
What are the key properties of (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid has a molecular weight of 360.49 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid is sourced from PubChem (CID 18608468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).