bis[2-[(2,2-diheptyl-1,3-dioxolan-4-yl)methyl]-4-nitrophenyl] carbonate

C49H76N2O11 — CID 166059479

IUPACbis[2-[(2,2-diheptyl-1,3-dioxolan-4-yl)methyl]-4-nitrophenyl] carbonate
SMILESCCCCCCCC1(CCCCCCC)OCC(Cc2cc([N+](=O)[O-])ccc2OC(=O)Oc2ccc([N+](=O)[O-])cc2CC2COC(CCCCCCC)(CCCCCCC)O2)O1
InChIInChI=1S/C49H76N2O11/c1-5-9-13-17-21-29-48(30-22-18-14-10-6-2)57-37-43(61-48)35-39-33-41(50(53)54)25-27-45(39)59-47(52)60-46-28-26-42(51(55)56)34-40(46)36-44-38-58-49(62-44,31-23-19-15-11-7-3)32-24-20-16-12-8-4/h25-28,33-34,43-44H,5-24,29-32,35-38H2,1-4H3
InChIKeyWHWPMXKEVYLHTG-UHFFFAOYSA-N
MW869.15 g/mol
LogP13.83
Rot. Bonds32

About bis[2-[(2,2-diheptyl-1,3-dioxolan-4-yl)methyl]-4-nitrophenyl] carbonate

bis[2-[(2,2-diheptyl-1,3-dioxolan-4-yl)methyl]-4-nitrophenyl] carbonate (PubChem CID 166059479) has the molecular formula C49H76N2O11 and a molecular weight of 869.15 g/mol. Its IUPAC name is bis[2-[(2,2-diheptyl-1,3-dioxolan-4-yl)methyl]-4-nitrophenyl] carbonate.

Molecular Properties

Compound Namebis[2-[(2,2-diheptyl-1,3-dioxolan-4-yl)methyl]-4-nitrophenyl] carbonate
PubChem CID166059479
Molecular FormulaC49H76N2O11
Molecular Weight869.15 g/mol
Exact Mass868.54
IUPAC Namebis[2-[(2,2-diheptyl-1,3-dioxolan-4-yl)methyl]-4-nitrophenyl] carbonate
SMILESCCCCCCCC1(CCCCCCC)OCC(Cc2cc([N+](=O)[O-])ccc2OC(=O)Oc2ccc([N+](=O)[O-])cc2CC2COC(CCCCCCC)(CCCCCCC)O2)O1
InChIInChI=1S/C49H76N2O11/c1-5-9-13-17-21-29-48(30-22-18-14-10-6-2)57-37-43(61-48)35-39-33-41(50(53)54)25-27-45(39)59-47(52)60-46-28-26-42(51(55)56)34-40(46)36-44-38-58-49(62-44,31-23-19-15-11-7-3)32-24-20-16-12-8-4/h25-28,33-34,43-44H,5-24,29-32,35-38H2,1-4H3
InChIKeyWHWPMXKEVYLHTG-UHFFFAOYSA-N
XLogP13.83
TPSA158.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.15
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate
CID 155794483
bis[2-[(5-methyl-2-oxo-1,3-dioxan-4-yl)methyl]-4-nitrophenyl] carbonate
CID 169274255
bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate
CID 162350988
bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate
CID 164884062
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate
CID 141323190
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
(2,4-dinitrophenyl) pentanoate
CID 71404931
bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 142685893
(4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate
CID 155794478
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348

Frequently Asked Questions

What is the IUPAC name of bis[2-[(2,2-diheptyl-1,3-dioxolan-4-yl)methyl]-4-nitrophenyl] carbonate?
The IUPAC name of bis[2-[(2,2-diheptyl-1,3-dioxolan-4-yl)methyl]-4-nitrophenyl] carbonate (CID 166059479) is bis[2-[(2,2-diheptyl-1,3-dioxolan-4-yl)methyl]-4-nitrophenyl] carbonate.
What is the SMILES notation for bis[2-[(2,2-diheptyl-1,3-dioxolan-4-yl)methyl]-4-nitrophenyl] carbonate?
The canonical SMILES for bis[2-[(2,2-diheptyl-1,3-dioxolan-4-yl)methyl]-4-nitrophenyl] carbonate is CCCCCCCC1(CCCCCCC)OCC(Cc2cc([N+](=O)[O-])ccc2OC(=O)Oc2ccc([N+](=O)[O-])cc2CC2COC(CCCCCCC)(CCCCCCC)O2)O1.
What is the InChIKey of bis[2-[(2,2-diheptyl-1,3-dioxolan-4-yl)methyl]-4-nitrophenyl] carbonate?
The InChIKey is WHWPMXKEVYLHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H76N2O11/c1-5-9-13-17-21-29-48(30-22-18-14-10-6-2)57-37-43(61-48)35-39-33-41(50(53)54)25-27-45(39)59-47(52)60-46-28-26-42(51(55)56)34-40(46)36-44-38-58-49(62-44,31-23-19-15-11-7-3)32-24-20-16-12-8-4/h25-28,33-34,43-44H,5-24,29-32,35-38H2,1-4H3.
What are the key properties of bis[2-[(2,2-diheptyl-1,3-dioxolan-4-yl)methyl]-4-nitrophenyl] carbonate?
bis[2-[(2,2-diheptyl-1,3-dioxolan-4-yl)methyl]-4-nitrophenyl] carbonate has a molecular weight of 869.15 g/mol, XLogP of 13.83, 32 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(2,2-diheptyl-1,3-dioxolan-4-yl)methyl]-4-nitrophenyl] carbonate is sourced from PubChem (CID 166059479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).