2-[2-(3-hydroxy-3-methyloct-1-enyl)-3-(nitromethyl)-5-oxocyclopentyl]hept-5-enoic acid

C22H35NO6 — CID 70624947

IUPAC2-[2-(3-hydroxy-3-methyloct-1-enyl)-3-(nitromethyl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESCC=CCCC(C(=O)O)C1C(=O)CC(C[N+](=O)[O-])C1C=CC(C)(O)CCCCC
InChIInChI=1S/C22H35NO6/c1-4-6-8-10-18(21(25)26)20-17(16(14-19(20)24)15-23(28)29)11-13-22(3,27)12-9-7-5-2/h4,6,11,13,16-18,20,27H,5,7-10,12,14-15H2,1-3H3,(H,25,26)
InChIKeyFDAQWMXWDITQLR-UHFFFAOYSA-N
MW409.52 g/mol
LogP4.03
Rot. Bonds13

About 2-[2-(3-hydroxy-3-methyloct-1-enyl)-3-(nitromethyl)-5-oxocyclopentyl]hept-5-enoic acid

2-[2-(3-hydroxy-3-methyloct-1-enyl)-3-(nitromethyl)-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 70624947) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[2-(3-hydroxy-3-methyloct-1-enyl)-3-(nitromethyl)-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name2-[2-(3-hydroxy-3-methyloct-1-enyl)-3-(nitromethyl)-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID70624947
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Name2-[2-(3-hydroxy-3-methyloct-1-enyl)-3-(nitromethyl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESCC=CCCC(C(=O)O)C1C(=O)CC(C[N+](=O)[O-])C1C=CC(C)(O)CCCCC
InChIInChI=1S/C22H35NO6/c1-4-6-8-10-18(21(25)26)20-17(16(14-19(20)24)15-23(28)29)11-13-22(3,27)12-9-7-5-2/h4,6,11,13,16-18,20,27H,5,7-10,12,14-15H2,1-3H3,(H,25,26)
InChIKeyFDAQWMXWDITQLR-UHFFFAOYSA-N
XLogP4.03
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70624733
(2S)-10-hydroxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 57053394
(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,3R)-3-hydroxy-2-[(Z,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 124514550
5-hydroxy-5-methyl-2-(1-nitrohex-4-en-2-yl)-2-(2-oxocyclopentyl)dec-3-enoic acid
CID 70624946
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
(E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70610015
(E)-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 122176719
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5283104
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5281075
(Z)-7-[(2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885949
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate
CID 70567181

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxy-3-methyloct-1-enyl)-3-(nitromethyl)-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 2-[2-(3-hydroxy-3-methyloct-1-enyl)-3-(nitromethyl)-5-oxocyclopentyl]hept-5-enoic acid (CID 70624947) is 2-[2-(3-hydroxy-3-methyloct-1-enyl)-3-(nitromethyl)-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 2-[2-(3-hydroxy-3-methyloct-1-enyl)-3-(nitromethyl)-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 2-[2-(3-hydroxy-3-methyloct-1-enyl)-3-(nitromethyl)-5-oxocyclopentyl]hept-5-enoic acid is CC=CCCC(C(=O)O)C1C(=O)CC(C[N+](=O)[O-])C1C=CC(C)(O)CCCCC.
What is the InChIKey of 2-[2-(3-hydroxy-3-methyloct-1-enyl)-3-(nitromethyl)-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is FDAQWMXWDITQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO6/c1-4-6-8-10-18(21(25)26)20-17(16(14-19(20)24)15-23(28)29)11-13-22(3,27)12-9-7-5-2/h4,6,11,13,16-18,20,27H,5,7-10,12,14-15H2,1-3H3,(H,25,26).
What are the key properties of 2-[2-(3-hydroxy-3-methyloct-1-enyl)-3-(nitromethyl)-5-oxocyclopentyl]hept-5-enoic acid?
2-[2-(3-hydroxy-3-methyloct-1-enyl)-3-(nitromethyl)-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 409.52 g/mol, XLogP of 4.03, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxy-3-methyloct-1-enyl)-3-(nitromethyl)-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70624947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).