1,3,4-trihydroxyoctadecan-2-ylcarbamoyloxymethyl 4-nitrobenzoate

C27H44N2O9 — CID 142726260

IUPAC1,3,4-trihydroxyoctadecan-2-ylcarbamoyloxymethyl 4-nitrobenzoate
SMILESCCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)OCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H44N2O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24(31)25(32)23(19-30)28-27(34)38-20-37-26(33)21-15-17-22(18-16-21)29(35)36/h15-18,23-25,30-32H,2-14,19-20H2,1H3,(H,28,34)
InChIKeyLQBSDZGZAVBREN-UHFFFAOYSA-N
MW540.65 g/mol
LogP4.61
Rot. Bonds21

About 1,3,4-trihydroxyoctadecan-2-ylcarbamoyloxymethyl 4-nitrobenzoate

1,3,4-trihydroxyoctadecan-2-ylcarbamoyloxymethyl 4-nitrobenzoate (PubChem CID 142726260) has the molecular formula C27H44N2O9 and a molecular weight of 540.65 g/mol. Its IUPAC name is 1,3,4-trihydroxyoctadecan-2-ylcarbamoyloxymethyl 4-nitrobenzoate.

Molecular Properties

Compound Name1,3,4-trihydroxyoctadecan-2-ylcarbamoyloxymethyl 4-nitrobenzoate
PubChem CID142726260
Molecular FormulaC27H44N2O9
Molecular Weight540.65 g/mol
Exact Mass540.30
IUPAC Name1,3,4-trihydroxyoctadecan-2-ylcarbamoyloxymethyl 4-nitrobenzoate
SMILESCCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)OCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H44N2O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24(31)25(32)23(19-30)28-27(34)38-20-37-26(33)21-15-17-22(18-16-21)29(35)36/h15-18,23-25,30-32H,2-14,19-20H2,1H3,(H,28,34)
InChIKeyLQBSDZGZAVBREN-UHFFFAOYSA-N
XLogP4.61
TPSA168.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R)-2-(2,4-dinitroanilino)octadecane-1,3,4-triol
CID 101258986
5,6-dihydroxyhexyl 4-nitrobenzoate
CID 66963504
N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide
CID 171461966
acetyloxymethyl 4-nitrobenzoate
CID 141015778
1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
CID 15219530
benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
CID 140979955
2-ethylhexyl 4-nitrobenzoate
CID 591313
5-hydroxyhexyl 4-nitrobenzoate
CID 68629782
[(5R)-5-hydroxyhexyl] 4-nitrobenzoate
CID 68629778
1-(4-nitrophenyl)dodecylcarbamic acid
CID 170428309
N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide
CID 138234481
2-hydroxy-N-[(3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octadecanamide
CID 102517280

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trihydroxyoctadecan-2-ylcarbamoyloxymethyl 4-nitrobenzoate?
The IUPAC name of 1,3,4-trihydroxyoctadecan-2-ylcarbamoyloxymethyl 4-nitrobenzoate (CID 142726260) is 1,3,4-trihydroxyoctadecan-2-ylcarbamoyloxymethyl 4-nitrobenzoate.
What is the SMILES notation for 1,3,4-trihydroxyoctadecan-2-ylcarbamoyloxymethyl 4-nitrobenzoate?
The canonical SMILES for 1,3,4-trihydroxyoctadecan-2-ylcarbamoyloxymethyl 4-nitrobenzoate is CCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)OCOC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,3,4-trihydroxyoctadecan-2-ylcarbamoyloxymethyl 4-nitrobenzoate?
The InChIKey is LQBSDZGZAVBREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24(31)25(32)23(19-30)28-27(34)38-20-37-26(33)21-15-17-22(18-16-21)29(35)36/h15-18,23-25,30-32H,2-14,19-20H2,1H3,(H,28,34).
What are the key properties of 1,3,4-trihydroxyoctadecan-2-ylcarbamoyloxymethyl 4-nitrobenzoate?
1,3,4-trihydroxyoctadecan-2-ylcarbamoyloxymethyl 4-nitrobenzoate has a molecular weight of 540.65 g/mol, XLogP of 4.61, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trihydroxyoctadecan-2-ylcarbamoyloxymethyl 4-nitrobenzoate is sourced from PubChem (CID 142726260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).