2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-methyl-3-oxooct-6-enoic acid

C18H21NO7 — CID 174341809

IUPAC2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-methyl-3-oxooct-6-enoic acid
SMILESCC=CCCC(=O)C(C)(C(=O)O)C(C[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO7/c1-3-4-5-6-16(20)18(2,17(21)22)13(10-19(23)24)12-7-8-14-15(9-12)26-11-25-14/h3-4,7-9,13H,5-6,10-11H2,1-2H3,(H,21,22)
InChIKeyBBECSRCGJAQPAF-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.79
Rot. Bonds9

About 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-methyl-3-oxooct-6-enoic acid

2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-methyl-3-oxooct-6-enoic acid (PubChem CID 174341809) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-methyl-3-oxooct-6-enoic acid.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-methyl-3-oxooct-6-enoic acid
PubChem CID174341809
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-methyl-3-oxooct-6-enoic acid
SMILESCC=CCCC(=O)C(C)(C(=O)O)C(C[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO7/c1-3-4-5-6-16(20)18(2,17(21)22)13(10-19(23)24)12-7-8-14-15(9-12)26-11-25-14/h3-4,7-9,13H,5-6,10-11H2,1-2H3,(H,21,22)
InChIKeyBBECSRCGJAQPAF-UHFFFAOYSA-N
XLogP2.79
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid
CID 67124319
(2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal
CID 125475611
3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071
[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate
CID 162639433
ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate
CID 10501556
2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 65061141
(2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one
CID 25178403
5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 155127183
(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate
CID 6984648
3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one
CID 18735548
[1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate
CID 18995604
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-methyl-3-oxooct-6-enoic acid?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-methyl-3-oxooct-6-enoic acid (CID 174341809) is 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-methyl-3-oxooct-6-enoic acid.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-methyl-3-oxooct-6-enoic acid?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-methyl-3-oxooct-6-enoic acid is CC=CCCC(=O)C(C)(C(=O)O)C(C[N+](=O)[O-])c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-methyl-3-oxooct-6-enoic acid?
The InChIKey is BBECSRCGJAQPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO7/c1-3-4-5-6-16(20)18(2,17(21)22)13(10-19(23)24)12-7-8-14-15(9-12)26-11-25-14/h3-4,7-9,13H,5-6,10-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-methyl-3-oxooct-6-enoic acid?
2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-methyl-3-oxooct-6-enoic acid has a molecular weight of 363.37 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-methyl-3-oxooct-6-enoic acid is sourced from PubChem (CID 174341809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).