1,3-dihydroxypropan-2-yl 6-ethyl-4-(4-nitrophenoxy)carbonyloxyoctanoate

C20H29NO9 — CID 175151760

IUPAC1,3-dihydroxypropan-2-yl 6-ethyl-4-(4-nitrophenoxy)carbonyloxyoctanoate
SMILESCCC(CC)CC(CCC(=O)OC(CO)CO)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H29NO9/c1-3-14(4-2)11-17(9-10-19(24)28-18(12-22)13-23)30-20(25)29-16-7-5-15(6-8-16)21(26)27/h5-8,14,17-18,22-23H,3-4,9-13H2,1-2H3
InChIKeyWMTAXWBMONXQKC-UHFFFAOYSA-N
MW427.45 g/mol
LogP2.98
Rot. Bonds13

About 1,3-dihydroxypropan-2-yl 6-ethyl-4-(4-nitrophenoxy)carbonyloxyoctanoate

1,3-dihydroxypropan-2-yl 6-ethyl-4-(4-nitrophenoxy)carbonyloxyoctanoate (PubChem CID 175151760) has the molecular formula C20H29NO9 and a molecular weight of 427.45 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 6-ethyl-4-(4-nitrophenoxy)carbonyloxyoctanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 6-ethyl-4-(4-nitrophenoxy)carbonyloxyoctanoate
PubChem CID175151760
Molecular FormulaC20H29NO9
Molecular Weight427.45 g/mol
Exact Mass427.18
IUPAC Name1,3-dihydroxypropan-2-yl 6-ethyl-4-(4-nitrophenoxy)carbonyloxyoctanoate
SMILESCCC(CC)CC(CCC(=O)OC(CO)CO)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H29NO9/c1-3-14(4-2)11-17(9-10-19(24)28-18(12-22)13-23)30-20(25)29-16-7-5-15(6-8-16)21(26)27/h5-8,14,17-18,22-23H,3-4,9-13H2,1-2H3
InChIKeyWMTAXWBMONXQKC-UHFFFAOYSA-N
XLogP2.98
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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

butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164737802
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
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-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164938717
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate
CID 156752967
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate
CID 155368708
5-methylhexan-2-yl (4-nitrophenyl) carbonate
CID 54052953
10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid
CID 172728167
[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 6-ethyl-4-(4-nitrophenoxy)carbonyloxyoctanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 6-ethyl-4-(4-nitrophenoxy)carbonyloxyoctanoate (CID 175151760) is 1,3-dihydroxypropan-2-yl 6-ethyl-4-(4-nitrophenoxy)carbonyloxyoctanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 6-ethyl-4-(4-nitrophenoxy)carbonyloxyoctanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 6-ethyl-4-(4-nitrophenoxy)carbonyloxyoctanoate is CCC(CC)CC(CCC(=O)OC(CO)CO)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 6-ethyl-4-(4-nitrophenoxy)carbonyloxyoctanoate?
The InChIKey is WMTAXWBMONXQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO9/c1-3-14(4-2)11-17(9-10-19(24)28-18(12-22)13-23)30-20(25)29-16-7-5-15(6-8-16)21(26)27/h5-8,14,17-18,22-23H,3-4,9-13H2,1-2H3.
What are the key properties of 1,3-dihydroxypropan-2-yl 6-ethyl-4-(4-nitrophenoxy)carbonyloxyoctanoate?
1,3-dihydroxypropan-2-yl 6-ethyl-4-(4-nitrophenoxy)carbonyloxyoctanoate has a molecular weight of 427.45 g/mol, XLogP of 2.98, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 6-ethyl-4-(4-nitrophenoxy)carbonyloxyoctanoate is sourced from PubChem (CID 175151760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).