2,3-dihexoxypropyl (4-nitrophenyl) carbonate

C22H35NO7 — CID 155782361

IUPAC2,3-dihexoxypropyl (4-nitrophenyl) carbonate
SMILESCCCCCCOCC(COC(=O)Oc1ccc([N+](=O)[O-])cc1)OCCCCCC
InChIInChI=1S/C22H35NO7/c1-3-5-7-9-15-27-17-21(28-16-10-8-6-4-2)18-29-22(24)30-20-13-11-19(12-14-20)23(25)26/h11-14,21H,3-10,15-18H2,1-2H3
InChIKeyPKJZEBXXVRGTFT-UHFFFAOYSA-N
MW425.52 g/mol
LogP5.67
Rot. Bonds17

About 2,3-dihexoxypropyl (4-nitrophenyl) carbonate

2,3-dihexoxypropyl (4-nitrophenyl) carbonate (PubChem CID 155782361) has the molecular formula C22H35NO7 and a molecular weight of 425.52 g/mol. Its IUPAC name is 2,3-dihexoxypropyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name2,3-dihexoxypropyl (4-nitrophenyl) carbonate
PubChem CID155782361
Molecular FormulaC22H35NO7
Molecular Weight425.52 g/mol
Exact Mass425.24
IUPAC Name2,3-dihexoxypropyl (4-nitrophenyl) carbonate
SMILESCCCCCCOCC(COC(=O)Oc1ccc([N+](=O)[O-])cc1)OCCCCCC
InChIInChI=1S/C22H35NO7/c1-3-5-7-9-15-27-17-21(28-16-10-8-6-4-2)18-29-22(24)30-20-13-11-19(12-14-20)23(25)26/h11-14,21H,3-10,15-18H2,1-2H3
InChIKeyPKJZEBXXVRGTFT-UHFFFAOYSA-N
XLogP5.67
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

decyl (4-nitrophenyl) carbonate
CID 139808256
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
[3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate
CID 135193632
2-[[3-decoxy-2-[3-(4-nitrophenoxy)carbonyloxypropanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 59639273
butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164737802
(4-nitrophenyl) 2-[2-[2-[2,3-bis[2-[2-[2-(4-nitrophenoxy)-2-oxoethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]acetate
CID 167312785
2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol
CID 158310905
1-nitro-4-octadecoxybenzene
CID 4258205
(3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315195
[2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate
CID 90147012

Frequently Asked Questions

What is the IUPAC name of 2,3-dihexoxypropyl (4-nitrophenyl) carbonate?
The IUPAC name of 2,3-dihexoxypropyl (4-nitrophenyl) carbonate (CID 155782361) is 2,3-dihexoxypropyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 2,3-dihexoxypropyl (4-nitrophenyl) carbonate?
The canonical SMILES for 2,3-dihexoxypropyl (4-nitrophenyl) carbonate is CCCCCCOCC(COC(=O)Oc1ccc([N+](=O)[O-])cc1)OCCCCCC.
What is the InChIKey of 2,3-dihexoxypropyl (4-nitrophenyl) carbonate?
The InChIKey is PKJZEBXXVRGTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO7/c1-3-5-7-9-15-27-17-21(28-16-10-8-6-4-2)18-29-22(24)30-20-13-11-19(12-14-20)23(25)26/h11-14,21H,3-10,15-18H2,1-2H3.
What are the key properties of 2,3-dihexoxypropyl (4-nitrophenyl) carbonate?
2,3-dihexoxypropyl (4-nitrophenyl) carbonate has a molecular weight of 425.52 g/mol, XLogP of 5.67, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihexoxypropyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 155782361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).