(6R,7S)-6-nitrooctadecan-7-ol

C18H37NO3 — CID 15531598

IUPAC(6R,7S)-6-nitrooctadecan-7-ol
SMILESCCCCCCCCCCC[C@H](O)[C@@H](CCCCC)[N+](=O)[O-]
InChIInChI=1S/C18H37NO3/c1-3-5-7-8-9-10-11-12-14-16-18(20)17(19(21)22)15-13-6-4-2/h17-18,20H,3-16H2,1-2H3/t17-,18+/m1/s1
InChIKeyWCXNEOLYYZWOKD-MSOLQXFVSA-N
MW315.50 g/mol
LogP5.49
Rot. Bonds16

About (6R,7S)-6-nitrooctadecan-7-ol

(6R,7S)-6-nitrooctadecan-7-ol (PubChem CID 15531598) has the molecular formula C18H37NO3 and a molecular weight of 315.50 g/mol. Its IUPAC name is (6R,7S)-6-nitrooctadecan-7-ol.

Molecular Properties

Compound Name(6R,7S)-6-nitrooctadecan-7-ol
PubChem CID15531598
Molecular FormulaC18H37NO3
Molecular Weight315.50 g/mol
Exact Mass315.28
IUPAC Name(6R,7S)-6-nitrooctadecan-7-ol
SMILESCCCCCCCCCCC[C@H](O)[C@@H](CCCCC)[N+](=O)[O-]
InChIInChI=1S/C18H37NO3/c1-3-5-7-8-9-10-11-12-14-16-18(20)17(19(21)22)15-13-6-4-2/h17-18,20H,3-16H2,1-2H3/t17-,18+/m1/s1
InChIKeyWCXNEOLYYZWOKD-MSOLQXFVSA-N
XLogP5.49
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.50
LogP ≤ 55.49
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
10-hydroxy-9-nitroicosanoic acid
CID 89267171
4-nitrononan-3-ol
CID 22000524
(2R,3S)-2-nitrooctane-1,3-diol
CID 15203325
(4R,5R)-2-methyl-4-nitrotridecan-5-ol
CID 15531597
13-hydroxy-14-nitrodocos-1-en-1-one
CID 89267124
methyl (5S)-5-hydroxy-4-nitroheptadecanoate
CID 134943206
methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate
CID 46861952
(3S)-2-nitroundecan-3-ol
CID 57066249
2-nitrodecan-3-ol
CID 11629807
(Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal
CID 90092113
5-nitrooctan-4-ol
CID 22274844

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-6-nitrooctadecan-7-ol?
The IUPAC name of (6R,7S)-6-nitrooctadecan-7-ol (CID 15531598) is (6R,7S)-6-nitrooctadecan-7-ol.
What is the SMILES notation for (6R,7S)-6-nitrooctadecan-7-ol?
The canonical SMILES for (6R,7S)-6-nitrooctadecan-7-ol is CCCCCCCCCCC[C@H](O)[C@@H](CCCCC)[N+](=O)[O-].
What is the InChIKey of (6R,7S)-6-nitrooctadecan-7-ol?
The InChIKey is WCXNEOLYYZWOKD-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H37NO3/c1-3-5-7-8-9-10-11-12-14-16-18(20)17(19(21)22)15-13-6-4-2/h17-18,20H,3-16H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (6R,7S)-6-nitrooctadecan-7-ol?
(6R,7S)-6-nitrooctadecan-7-ol has a molecular weight of 315.50 g/mol, XLogP of 5.49, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-6-nitrooctadecan-7-ol is sourced from PubChem (CID 15531598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).