[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate

C20H25NO7 — CID 44562065

IUPAC[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate
SMILESCCCCCC/C=C1/CC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)OC1=O
InChIInChI=1S/C20H25NO7/c1-2-3-4-5-6-7-16-12-20(13-22,28-19(16)24)14-27-18(23)15-8-10-17(11-9-15)21(25)26/h7-11,22H,2-6,12-14H2,1H3/b16-7-
InChIKeyAVBAOMTURCBMEG-APSNUPSMSA-N
MW391.42 g/mol
LogP3.33
Rot. Bonds10

About [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate

[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate (PubChem CID 44562065) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate
PubChem CID44562065
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Name[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate
SMILESCCCCCC/C=C1/CC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)OC1=O
InChIInChI=1S/C20H25NO7/c1-2-3-4-5-6-7-16-12-20(13-22,28-19(16)24)14-27-18(23)15-8-10-17(11-9-15)21(25)26/h7-11,22H,2-6,12-14H2,1H3/b16-7-
InChIKeyAVBAOMTURCBMEG-APSNUPSMSA-N
XLogP3.33
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate (CID 44562065) is [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate is CCCCCC/C=C1/CC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)OC1=O.
What is the InChIKey of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
The InChIKey is AVBAOMTURCBMEG-APSNUPSMSA-N. The full InChI is InChI=1S/C20H25NO7/c1-2-3-4-5-6-7-16-12-20(13-22,28-19(16)24)14-27-18(23)15-8-10-17(11-9-15)21(25)26/h7-11,22H,2-6,12-14H2,1H3/b16-7-.
What are the key properties of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate has a molecular weight of 391.42 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 44562065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).