5-hydroxy-5-methyl-2-(1-nitrohex-4-en-2-yl)-2-(2-oxocyclopentyl)dec-3-enoic acid

C22H35NO6 — CID 70624946

IUPAC5-hydroxy-5-methyl-2-(1-nitrohex-4-en-2-yl)-2-(2-oxocyclopentyl)dec-3-enoic acid
SMILESCC=CCC(C[N+](=O)[O-])C(C=CC(C)(O)CCCCC)(C(=O)O)C1CCCC1=O
InChIInChI=1S/C22H35NO6/c1-4-6-8-13-21(3,27)14-15-22(20(25)26,18-11-9-12-19(18)24)17(10-7-5-2)16-23(28)29/h5,7,14-15,17-18,27H,4,6,8-13,16H2,1-3H3,(H,25,26)
InChIKeyTXJZPDQXONDRPT-UHFFFAOYSA-N
MW409.52 g/mol
LogP4.17
Rot. Bonds13

About 5-hydroxy-5-methyl-2-(1-nitrohex-4-en-2-yl)-2-(2-oxocyclopentyl)dec-3-enoic acid

5-hydroxy-5-methyl-2-(1-nitrohex-4-en-2-yl)-2-(2-oxocyclopentyl)dec-3-enoic acid (PubChem CID 70624946) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is 5-hydroxy-5-methyl-2-(1-nitrohex-4-en-2-yl)-2-(2-oxocyclopentyl)dec-3-enoic acid.

Molecular Properties

Compound Name5-hydroxy-5-methyl-2-(1-nitrohex-4-en-2-yl)-2-(2-oxocyclopentyl)dec-3-enoic acid
PubChem CID70624946
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Name5-hydroxy-5-methyl-2-(1-nitrohex-4-en-2-yl)-2-(2-oxocyclopentyl)dec-3-enoic acid
SMILESCC=CCC(C[N+](=O)[O-])C(C=CC(C)(O)CCCCC)(C(=O)O)C1CCCC1=O
InChIInChI=1S/C22H35NO6/c1-4-6-8-13-21(3,27)14-15-22(20(25)26,18-11-9-12-19(18)24)17(10-7-5-2)16-23(28)29/h5,7,14-15,17-18,27H,4,6,8-13,16H2,1-3H3,(H,25,26)
InChIKeyTXJZPDQXONDRPT-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
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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Launch Full Analysis

Related Compounds

2-[2-(3-hydroxy-3-methyloct-1-enyl)-3-(nitromethyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 70624947
(2S)-10-hydroxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 57053394
(2R,5E,8Z,10S)-10-ethynyl-2,10-dihydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 88816820
(E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70624733
2-(2-methyl-1-nitro-3-oxobutan-2-yl)cyclohexan-1-one
CID 10398828
(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
(2S)-2-[(2S)-1-nitrononan-2-yl]cyclohexan-1-one
CID 135009691
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
(E)-5,8-dimethyldodec-6-ene-5,8-diol
CID 22223420
2-tridecanoylcyclopentan-1-one
CID 59066894
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020917

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-methyl-2-(1-nitrohex-4-en-2-yl)-2-(2-oxocyclopentyl)dec-3-enoic acid?
The IUPAC name of 5-hydroxy-5-methyl-2-(1-nitrohex-4-en-2-yl)-2-(2-oxocyclopentyl)dec-3-enoic acid (CID 70624946) is 5-hydroxy-5-methyl-2-(1-nitrohex-4-en-2-yl)-2-(2-oxocyclopentyl)dec-3-enoic acid.
What is the SMILES notation for 5-hydroxy-5-methyl-2-(1-nitrohex-4-en-2-yl)-2-(2-oxocyclopentyl)dec-3-enoic acid?
The canonical SMILES for 5-hydroxy-5-methyl-2-(1-nitrohex-4-en-2-yl)-2-(2-oxocyclopentyl)dec-3-enoic acid is CC=CCC(C[N+](=O)[O-])C(C=CC(C)(O)CCCCC)(C(=O)O)C1CCCC1=O.
What is the InChIKey of 5-hydroxy-5-methyl-2-(1-nitrohex-4-en-2-yl)-2-(2-oxocyclopentyl)dec-3-enoic acid?
The InChIKey is TXJZPDQXONDRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO6/c1-4-6-8-13-21(3,27)14-15-22(20(25)26,18-11-9-12-19(18)24)17(10-7-5-2)16-23(28)29/h5,7,14-15,17-18,27H,4,6,8-13,16H2,1-3H3,(H,25,26).
What are the key properties of 5-hydroxy-5-methyl-2-(1-nitrohex-4-en-2-yl)-2-(2-oxocyclopentyl)dec-3-enoic acid?
5-hydroxy-5-methyl-2-(1-nitrohex-4-en-2-yl)-2-(2-oxocyclopentyl)dec-3-enoic acid has a molecular weight of 409.52 g/mol, XLogP of 4.17, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-methyl-2-(1-nitrohex-4-en-2-yl)-2-(2-oxocyclopentyl)dec-3-enoic acid is sourced from PubChem (CID 70624946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).