methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate

C18H35NO5 — CID 46861952

IUPACmethyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate
SMILESCCCCCCCCCCCC[C@H](O)[C@@H](CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C18H35NO5/c1-3-4-5-6-7-8-9-10-11-12-13-17(20)16(19(22)23)14-15-18(21)24-2/h16-17,20H,3-15H2,1-2H3/t16-,17+/m1/s1
InChIKeyLKUHDHTZMWZUCV-SJORKVTESA-N
MW345.48 g/mol
LogP4.26
Rot. Bonds16

About methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate

methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate (PubChem CID 46861952) has the molecular formula C18H35NO5 and a molecular weight of 345.48 g/mol. Its IUPAC name is methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate.

Molecular Properties

Compound Namemethyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate
PubChem CID46861952
Molecular FormulaC18H35NO5
Molecular Weight345.48 g/mol
Exact Mass345.25
IUPAC Namemethyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate
SMILESCCCCCCCCCCCC[C@H](O)[C@@H](CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C18H35NO5/c1-3-4-5-6-7-8-9-10-11-12-13-17(20)16(19(22)23)14-15-18(21)24-2/h16-17,20H,3-15H2,1-2H3/t16-,17+/m1/s1
InChIKeyLKUHDHTZMWZUCV-SJORKVTESA-N
XLogP4.26
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl (5S)-5-hydroxy-4-nitroheptadecanoate
CID 134943206
(6R,7S)-6-nitrooctadecan-7-ol
CID 15531598
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
10-hydroxy-9-nitroicosanoic acid
CID 89267171
6,9,12-trinitroicosane-7,10,13-triol
CID 141354802
methyl 4-hydroxyoctadecanoate
CID 559005
dimethyl 4-nonylheptanedioate
CID 168749478
(2R,3S)-2-nitrooctane-1,3-diol
CID 15203325
(4R,5R)-2-methyl-4-nitrotridecan-5-ol
CID 15531597
methyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate
CID 10675909
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate?
The IUPAC name of methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate (CID 46861952) is methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate.
What is the SMILES notation for methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate?
The canonical SMILES for methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate is CCCCCCCCCCCC[C@H](O)[C@@H](CCC(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate?
The InChIKey is LKUHDHTZMWZUCV-SJORKVTESA-N. The full InChI is InChI=1S/C18H35NO5/c1-3-4-5-6-7-8-9-10-11-12-13-17(20)16(19(22)23)14-15-18(21)24-2/h16-17,20H,3-15H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate?
methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate has a molecular weight of 345.48 g/mol, XLogP of 4.26, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate is sourced from PubChem (CID 46861952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).