10-nitrooctadecan-9-one

C18H35NO3 — CID 174715744

IUPAC10-nitrooctadecan-9-one
SMILESCCCCCCCCC(=O)C(CCCCCCCC)[N+](=O)[O-]
InChIInChI=1S/C18H35NO3/c1-3-5-7-9-11-13-15-17(19(21)22)18(20)16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3
InChIKeyIPNXSVAUWKIBDE-UHFFFAOYSA-N
MW313.48 g/mol
LogP5.70
Rot. Bonds16

About 10-nitrooctadecan-9-one

10-nitrooctadecan-9-one (PubChem CID 174715744) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is 10-nitrooctadecan-9-one.

Molecular Properties

Compound Name10-nitrooctadecan-9-one
PubChem CID174715744
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Name10-nitrooctadecan-9-one
SMILESCCCCCCCCC(=O)C(CCCCCCCC)[N+](=O)[O-]
InChIInChI=1S/C18H35NO3/c1-3-5-7-9-11-13-15-17(19(21)22)18(20)16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3
InChIKeyIPNXSVAUWKIBDE-UHFFFAOYSA-N
XLogP5.70
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.48
LogP ≤ 55.70
H-Bond Donors ≤ 50
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'}

Analyze 10-nitrooctadecan-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azanium 5-nitrododecan-4-one
CID 21447408
barium(2+);hydride;4-nitrodecan-5-one
CID 173462508
4-nitrononan-3-one
CID 13140430
6-nitro-1-phenyldodecan-5-one
CID 46848520
2-nitroheptanoic acid
CID 22237024
2-nitrodecan-3-one
CID 13130340
2-nitrohexanoic acid
CID 57436977
13-pentadecylheptacosane-12,14-dione
CID 141100144
12-nitroicosanoic acid
CID 89267062
(9R)-9-hydroxyhexadecan-8-one
CID 97045448
(11S)-11-hydroxyicosan-10-one
CID 98053519
15-hydroxyoctacosan-14-one
CID 11270216

Frequently Asked Questions

What is the IUPAC name of 10-nitrooctadecan-9-one?
The IUPAC name of 10-nitrooctadecan-9-one (CID 174715744) is 10-nitrooctadecan-9-one.
What is the SMILES notation for 10-nitrooctadecan-9-one?
The canonical SMILES for 10-nitrooctadecan-9-one is CCCCCCCCC(=O)C(CCCCCCCC)[N+](=O)[O-].
What is the InChIKey of 10-nitrooctadecan-9-one?
The InChIKey is IPNXSVAUWKIBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3/c1-3-5-7-9-11-13-15-17(19(21)22)18(20)16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3.
What are the key properties of 10-nitrooctadecan-9-one?
10-nitrooctadecan-9-one has a molecular weight of 313.48 g/mol, XLogP of 5.70, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-nitrooctadecan-9-one is sourced from PubChem (CID 174715744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).