18-nitrooctadec-9-enoic acid

C18H33NO4 — CID 87276089

IUPAC18-nitrooctadec-9-enoic acid
SMILESO=C(O)CCCCCCCC=CCCCCCCCC[N+](=O)[O-]
InChIInChI=1S/C18H33NO4/c20-18(21)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(22)23/h1-2H,3-17H2,(H,20,21)
InChIKeyQXPOGTPHCMZMRV-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.37
Rot. Bonds17

About 18-nitrooctadec-9-enoic acid

18-nitrooctadec-9-enoic acid (PubChem CID 87276089) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is 18-nitrooctadec-9-enoic acid.

Molecular Properties

Compound Name18-nitrooctadec-9-enoic acid
PubChem CID87276089
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name18-nitrooctadec-9-enoic acid
SMILESO=C(O)CCCCCCCC=CCCCCCCCC[N+](=O)[O-]
InChIInChI=1S/C18H33NO4/c20-18(21)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(22)23/h1-2H,3-17H2,(H,20,21)
InChIKeyQXPOGTPHCMZMRV-UHFFFAOYSA-N
XLogP5.37
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

14-nitrotetradecanoic acid
CID 21425099
22-nitrodocosa-7,10,13,16,19-pentaenoic acid
CID 87379642
18-nitrooctadec-6-en-9-ynoic acid
CID 87379475
18-nitrooctadec-9-en-12-ynoic acid
CID 87379556
12-nitrododec-3-enoic acid
CID 91443233
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
tetradec-6-enedioic acid
CID 151545129
(Z)-dodec-5-enedioic acid
CID 86751837
(E)-pentadec-4-enedioic acid
CID 156873655
(E)-octadec-4-enedioic acid
CID 166071490

Frequently Asked Questions

What is the IUPAC name of 18-nitrooctadec-9-enoic acid?
The IUPAC name of 18-nitrooctadec-9-enoic acid (CID 87276089) is 18-nitrooctadec-9-enoic acid.
What is the SMILES notation for 18-nitrooctadec-9-enoic acid?
The canonical SMILES for 18-nitrooctadec-9-enoic acid is O=C(O)CCCCCCCC=CCCCCCCCC[N+](=O)[O-].
What is the InChIKey of 18-nitrooctadec-9-enoic acid?
The InChIKey is QXPOGTPHCMZMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c20-18(21)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(22)23/h1-2H,3-17H2,(H,20,21).
What are the key properties of 18-nitrooctadec-9-enoic acid?
18-nitrooctadec-9-enoic acid has a molecular weight of 327.47 g/mol, XLogP of 5.37, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-nitrooctadec-9-enoic acid is sourced from PubChem (CID 87276089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).