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

C21H27NO7 — CID 25052841

IUPAC[(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate
SMILESCCCCC(/C=C1/CC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)OC1=O)CC
InChIInChI=1S/C21H27NO7/c1-3-5-6-15(4-2)11-17-12-21(13-23,29-20(17)25)14-28-19(24)16-7-9-18(10-8-16)22(26)27/h7-11,15,23H,3-6,12-14H2,1-2H3/b17-11-
InChIKeyVVJHXKZXFGSSSC-BOPFTXTBSA-N
MW405.45 g/mol
LogP3.57
Rot. Bonds10

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

[(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate (PubChem CID 25052841) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate
PubChem CID25052841
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Name[(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate
SMILESCCCCC(/C=C1/CC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)OC1=O)CC
InChIInChI=1S/C21H27NO7/c1-3-5-6-15(4-2)11-17-12-21(13-23,29-20(17)25)14-28-19(24)16-7-9-18(10-8-16)22(26)27/h7-11,15,23H,3-6,12-14H2,1-2H3/b17-11-
InChIKeyVVJHXKZXFGSSSC-BOPFTXTBSA-N
XLogP3.57
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate (CID 25052841) is [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate is CCCCC(/C=C1/CC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)OC1=O)CC.
What is the InChIKey of [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
The InChIKey is VVJHXKZXFGSSSC-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H27NO7/c1-3-5-6-15(4-2)11-17-12-21(13-23,29-20(17)25)14-28-19(24)16-7-9-18(10-8-16)22(26)27/h7-11,15,23H,3-6,12-14H2,1-2H3/b17-11-.
What are the key properties of [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
[(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate has a molecular weight of 405.45 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 25052841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).