[(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-4-enyl]-methylphosphinic acid

C22H35O4P — CID 20782935

IUPAC[(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-4-enyl]-methylphosphinic acid
SMILESCCC1(C(O)C/C=C/C2C=CC(=O)C2C/C=C/CCCP(C)(=O)O)CCC1
InChIInChI=1S/C22H35O4P/c1-3-22(15-9-16-22)21(24)12-8-10-18-13-14-20(23)19(18)11-6-4-5-7-17-27(2,25)26/h4,6,8,10,13-14,18-19,21,24H,3,5,7,9,11-12,15-17H2,1-2H3,(H,25,26)/b6-4+,10-8+
InChIKeyHHENMUGBIKOTTH-ONNLMXTPSA-N
MW394.49 g/mol
LogP4.87
Rot. Bonds11

About [(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-4-enyl]-methylphosphinic acid

[(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-4-enyl]-methylphosphinic acid (PubChem CID 20782935) has the molecular formula C22H35O4P and a molecular weight of 394.49 g/mol. Its IUPAC name is [(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-4-enyl]-methylphosphinic acid.

Molecular Properties

Compound Name[(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-4-enyl]-methylphosphinic acid
PubChem CID20782935
Molecular FormulaC22H35O4P
Molecular Weight394.49 g/mol
Exact Mass394.23
IUPAC Name[(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-4-enyl]-methylphosphinic acid
SMILESCCC1(C(O)C/C=C/C2C=CC(=O)C2C/C=C/CCCP(C)(=O)O)CCC1
InChIInChI=1S/C22H35O4P/c1-3-22(15-9-16-22)21(24)12-8-10-18-13-14-20(23)19(18)11-6-4-5-7-17-27(2,25)26/h4,6,8,10,13-14,18-19,21,24H,3,5,7,9,11-12,15-17H2,1-2H3,(H,25,26)/b6-4+,10-8+
InChIKeyHHENMUGBIKOTTH-ONNLMXTPSA-N
XLogP4.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(1R,2R,3R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hex-4-enyl-methylphosphinic acid
CID 90773812
[(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hex-4-enyl]-methylphosphinic acid
CID 20782933
trans-(2R,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-one
CID 67951877
(4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one
CID 70600401
(Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal
CID 88530323
(4S,5R)-4-[(E)-4-hydroxydec-1-enyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one
CID 70596510
(2R,3R,4R)-2-[(Z)-hept-2-enyl]-3-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-4-methylcyclopentan-1-one
CID 59070713
(Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35021659
(Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one
CID 58319509
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 53477472
(Z)-7-[(1R,2S)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283112

Frequently Asked Questions

What is the IUPAC name of [(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-4-enyl]-methylphosphinic acid?
The IUPAC name of [(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-4-enyl]-methylphosphinic acid (CID 20782935) is [(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-4-enyl]-methylphosphinic acid.
What is the SMILES notation for [(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-4-enyl]-methylphosphinic acid?
The canonical SMILES for [(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-4-enyl]-methylphosphinic acid is CCC1(C(O)C/C=C/C2C=CC(=O)C2C/C=C/CCCP(C)(=O)O)CCC1.
What is the InChIKey of [(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-4-enyl]-methylphosphinic acid?
The InChIKey is HHENMUGBIKOTTH-ONNLMXTPSA-N. The full InChI is InChI=1S/C22H35O4P/c1-3-22(15-9-16-22)21(24)12-8-10-18-13-14-20(23)19(18)11-6-4-5-7-17-27(2,25)26/h4,6,8,10,13-14,18-19,21,24H,3,5,7,9,11-12,15-17H2,1-2H3,(H,25,26)/b6-4+,10-8+.
What are the key properties of [(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-4-enyl]-methylphosphinic acid?
[(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-4-enyl]-methylphosphinic acid has a molecular weight of 394.49 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-4-enyl]-methylphosphinic acid is sourced from PubChem (CID 20782935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).