(4R,5R)-2-methyl-4-nitrotridecan-5-ol

C14H29NO3 — CID 15531597

IUPAC(4R,5R)-2-methyl-4-nitrotridecan-5-ol
SMILESCCCCCCCC[C@@H](O)[C@@H](CC(C)C)[N+](=O)[O-]
InChIInChI=1S/C14H29NO3/c1-4-5-6-7-8-9-10-14(16)13(15(17)18)11-12(2)3/h12-14,16H,4-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyLJNSJUDZXVEHAW-ZIAGYGMSSA-N
MW259.39 g/mol
LogP3.79
Rot. Bonds11

About (4R,5R)-2-methyl-4-nitrotridecan-5-ol

(4R,5R)-2-methyl-4-nitrotridecan-5-ol (PubChem CID 15531597) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is (4R,5R)-2-methyl-4-nitrotridecan-5-ol.

Molecular Properties

Compound Name(4R,5R)-2-methyl-4-nitrotridecan-5-ol
PubChem CID15531597
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Name(4R,5R)-2-methyl-4-nitrotridecan-5-ol
SMILESCCCCCCCC[C@@H](O)[C@@H](CC(C)C)[N+](=O)[O-]
InChIInChI=1S/C14H29NO3/c1-4-5-6-7-8-9-10-14(16)13(15(17)18)11-12(2)3/h12-14,16H,4-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyLJNSJUDZXVEHAW-ZIAGYGMSSA-N
XLogP3.79
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

6,9,12-trinitroicosane-7,10,13-triol
CID 141354802
(6R,7S)-6-nitrooctadecan-7-ol
CID 15531598
(2R,3S)-2-nitrooctane-1,3-diol
CID 15203325
(3S)-2-nitroundecan-3-ol
CID 57066249
2-nitrodecan-3-ol
CID 11629807
5,9,12-trihydroxy-6,8,11-trinitroicosanal
CID 90092230
10-hydroxy-9-nitroicosanoic acid
CID 89267171
4-nitrononan-3-ol
CID 22000524
methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate
CID 46861952
methyl (5S)-5-hydroxy-4-nitroheptadecanoate
CID 134943206
13-hydroxy-14-nitrodocos-1-en-1-one
CID 89267124
(3R)-2-nitroheptan-3-ol
CID 57225952

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-methyl-4-nitrotridecan-5-ol?
The IUPAC name of (4R,5R)-2-methyl-4-nitrotridecan-5-ol (CID 15531597) is (4R,5R)-2-methyl-4-nitrotridecan-5-ol.
What is the SMILES notation for (4R,5R)-2-methyl-4-nitrotridecan-5-ol?
The canonical SMILES for (4R,5R)-2-methyl-4-nitrotridecan-5-ol is CCCCCCCC[C@@H](O)[C@@H](CC(C)C)[N+](=O)[O-].
What is the InChIKey of (4R,5R)-2-methyl-4-nitrotridecan-5-ol?
The InChIKey is LJNSJUDZXVEHAW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H29NO3/c1-4-5-6-7-8-9-10-14(16)13(15(17)18)11-12(2)3/h12-14,16H,4-11H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of (4R,5R)-2-methyl-4-nitrotridecan-5-ol?
(4R,5R)-2-methyl-4-nitrotridecan-5-ol has a molecular weight of 259.39 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-methyl-4-nitrotridecan-5-ol is sourced from PubChem (CID 15531597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).