[4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate

C26H43NO11 — CID 157416698

IUPAC[4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate
SMILESCOCCC(COC)COCCC(COCC(CCOC)COC)COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H43NO11/c1-31-12-9-21(15-33-3)17-35-14-11-23(19-36-18-22(16-34-4)10-13-32-2)20-37-26(28)38-25-7-5-24(6-8-25)27(29)30/h5-8,21-23H,9-20H2,1-4H3
InChIKeyBOXVFNRPUWVCOI-UHFFFAOYSA-N
MW545.63 g/mol
LogP3.75
Rot. Bonds23

About [4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate

[4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate (PubChem CID 157416698) has the molecular formula C26H43NO11 and a molecular weight of 545.63 g/mol. Its IUPAC name is [4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate
PubChem CID157416698
Molecular FormulaC26H43NO11
Molecular Weight545.63 g/mol
Exact Mass545.28
IUPAC Name[4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate
SMILESCOCCC(COC)COCCC(COCC(CCOC)COC)COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H43NO11/c1-31-12-9-21(15-33-3)17-35-14-11-23(19-36-18-22(16-34-4)10-13-32-2)20-37-26(28)38-25-7-5-24(6-8-25)27(29)30/h5-8,21-23H,9-20H2,1-4H3
InChIKeyBOXVFNRPUWVCOI-UHFFFAOYSA-N
XLogP3.75
TPSA134.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 53.75
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-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate
CID 90147012
[2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate
CID 90231829
2,3-dihexoxypropyl (4-nitrophenyl) carbonate
CID 155782361
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
[3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate
CID 135193632
2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate
CID 169443741
decyl (4-nitrophenyl) carbonate
CID 139808256
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)carbonyloxypropanoate
CID 90193200
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
(4-nitrophenyl) pent-4-enyl carbonate
CID 67441110

Frequently Asked Questions

What is the IUPAC name of [4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate?
The IUPAC name of [4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate (CID 157416698) is [4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate is COCCC(COC)COCCC(COCC(CCOC)COC)COC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate?
The InChIKey is BOXVFNRPUWVCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO11/c1-31-12-9-21(15-33-3)17-35-14-11-23(19-36-18-22(16-34-4)10-13-32-2)20-37-26(28)38-25-7-5-24(6-8-25)27(29)30/h5-8,21-23H,9-20H2,1-4H3.
What are the key properties of [4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate?
[4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate has a molecular weight of 545.63 g/mol, XLogP of 3.75, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 157416698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).