7-[(1S,4R)-4-(4,4-dimethyloctanoyl)-2-oxocyclopentyl]hept-5-enoic acid

C22H36O4 — CID 54217293

IUPAC7-[(1S,4R)-4-(4,4-dimethyloctanoyl)-2-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC(C)(C)CCC(=O)[C@H]1CC(=O)[C@@H](CC=CCCCC(=O)O)C1
InChIInChI=1S/C22H36O4/c1-4-5-13-22(2,3)14-12-19(23)18-15-17(20(24)16-18)10-8-6-7-9-11-21(25)26/h6,8,17-18H,4-5,7,9-16H2,1-3H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyQACJECIMTUQKSS-ZWKOTPCHSA-N
MW364.53 g/mol
LogP5.35
Rot. Bonds13

About 7-[(1S,4R)-4-(4,4-dimethyloctanoyl)-2-oxocyclopentyl]hept-5-enoic acid

7-[(1S,4R)-4-(4,4-dimethyloctanoyl)-2-oxocyclopentyl]hept-5-enoic acid (PubChem CID 54217293) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 7-[(1S,4R)-4-(4,4-dimethyloctanoyl)-2-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,4R)-4-(4,4-dimethyloctanoyl)-2-oxocyclopentyl]hept-5-enoic acid
PubChem CID54217293
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name7-[(1S,4R)-4-(4,4-dimethyloctanoyl)-2-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC(C)(C)CCC(=O)[C@H]1CC(=O)[C@@H](CC=CCCCC(=O)O)C1
InChIInChI=1S/C22H36O4/c1-4-5-13-22(2,3)14-12-19(23)18-15-17(20(24)16-18)10-8-6-7-9-11-21(25)26/h6,8,17-18H,4-5,7,9-16H2,1-3H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyQACJECIMTUQKSS-ZWKOTPCHSA-N
XLogP5.35
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 59963482
(E)-7-[(1S,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6435813
(E)-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 122176719
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(Z,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 124514550
(Z)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6444249
pentadeca-5,10-dienoic acid
CID 535083
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4S)-4-hydroxy-4-methylnonan-2-yl]cyclopentyl]hept-5-enoic acid
CID 129291322
(Z)-12,12,14,14-tetramethyloctadec-9-enoic acid
CID 138474354
7-[(1R,2R)-2-(difluoromethyl)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 173455504
7-[(1R,2R,3R)-2-[(4R)-4-ethenyl-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 57035774
(E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70610015
7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 54357513

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,4R)-4-(4,4-dimethyloctanoyl)-2-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1S,4R)-4-(4,4-dimethyloctanoyl)-2-oxocyclopentyl]hept-5-enoic acid (CID 54217293) is 7-[(1S,4R)-4-(4,4-dimethyloctanoyl)-2-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,4R)-4-(4,4-dimethyloctanoyl)-2-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,4R)-4-(4,4-dimethyloctanoyl)-2-oxocyclopentyl]hept-5-enoic acid is CCCCC(C)(C)CCC(=O)[C@H]1CC(=O)[C@@H](CC=CCCCC(=O)O)C1.
What is the InChIKey of 7-[(1S,4R)-4-(4,4-dimethyloctanoyl)-2-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is QACJECIMTUQKSS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H36O4/c1-4-5-13-22(2,3)14-12-19(23)18-15-17(20(24)16-18)10-8-6-7-9-11-21(25)26/h6,8,17-18H,4-5,7,9-16H2,1-3H3,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of 7-[(1S,4R)-4-(4,4-dimethyloctanoyl)-2-oxocyclopentyl]hept-5-enoic acid?
7-[(1S,4R)-4-(4,4-dimethyloctanoyl)-2-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 364.53 g/mol, XLogP of 5.35, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,4R)-4-(4,4-dimethyloctanoyl)-2-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 54217293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).