hexyl 2-(3,4-dihydroxy-2-nitrophenyl)-2-oxoacetate

C14H17NO7 — CID 21458969

IUPAChexyl 2-(3,4-dihydroxy-2-nitrophenyl)-2-oxoacetate
SMILESCCCCCCOC(=O)C(=O)c1ccc(O)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C14H17NO7/c1-2-3-4-5-8-22-14(19)12(17)9-6-7-10(16)13(18)11(9)15(20)21/h6-7,16,18H,2-5,8H2,1H3
InChIKeyURFRZKNWEKIZGD-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.31
Rot. Bonds8

About hexyl 2-(3,4-dihydroxy-2-nitrophenyl)-2-oxoacetate

hexyl 2-(3,4-dihydroxy-2-nitrophenyl)-2-oxoacetate (PubChem CID 21458969) has the molecular formula C14H17NO7 and a molecular weight of 311.29 g/mol. Its IUPAC name is hexyl 2-(3,4-dihydroxy-2-nitrophenyl)-2-oxoacetate.

Molecular Properties

Compound Namehexyl 2-(3,4-dihydroxy-2-nitrophenyl)-2-oxoacetate
PubChem CID21458969
Molecular FormulaC14H17NO7
Molecular Weight311.29 g/mol
Exact Mass311.10
IUPAC Namehexyl 2-(3,4-dihydroxy-2-nitrophenyl)-2-oxoacetate
SMILESCCCCCCOC(=O)C(=O)c1ccc(O)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C14H17NO7/c1-2-3-4-5-8-22-14(19)12(17)9-6-7-10(16)13(18)11(9)15(20)21/h6-7,16,18H,2-5,8H2,1H3
InChIKeyURFRZKNWEKIZGD-UHFFFAOYSA-N
XLogP2.31
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

hexadecyl 2,3-dihydroxybenzoate
CID 14177662
pentadecyl 2,3-dihydroxybenzoate
CID 154094059
hexyl 3-chloro-2-nitrobenzoate
CID 113333624
2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid
CID 71519162
potassium 2-nonoxy-2-oxoacetate
CID 102118471
ditridecyl oxalate
CID 18377796
2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate
CID 91720224
hexyl 2-[2-(diethylamino)phenyl]-2-oxoacetate
CID 175091697
calcium bis(2-hexadecoxy-2-oxoacetate)
CID 161005993
octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844785
nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844787
1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91702598

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(3,4-dihydroxy-2-nitrophenyl)-2-oxoacetate?
The IUPAC name of hexyl 2-(3,4-dihydroxy-2-nitrophenyl)-2-oxoacetate (CID 21458969) is hexyl 2-(3,4-dihydroxy-2-nitrophenyl)-2-oxoacetate.
What is the SMILES notation for hexyl 2-(3,4-dihydroxy-2-nitrophenyl)-2-oxoacetate?
The canonical SMILES for hexyl 2-(3,4-dihydroxy-2-nitrophenyl)-2-oxoacetate is CCCCCCOC(=O)C(=O)c1ccc(O)c(O)c1[N+](=O)[O-].
What is the InChIKey of hexyl 2-(3,4-dihydroxy-2-nitrophenyl)-2-oxoacetate?
The InChIKey is URFRZKNWEKIZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO7/c1-2-3-4-5-8-22-14(19)12(17)9-6-7-10(16)13(18)11(9)15(20)21/h6-7,16,18H,2-5,8H2,1H3.
What are the key properties of hexyl 2-(3,4-dihydroxy-2-nitrophenyl)-2-oxoacetate?
hexyl 2-(3,4-dihydroxy-2-nitrophenyl)-2-oxoacetate has a molecular weight of 311.29 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(3,4-dihydroxy-2-nitrophenyl)-2-oxoacetate is sourced from PubChem (CID 21458969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).