18-nitrooctadec-6-en-9-ynoic acid

C36H58N2O8 — CID 87379475

IUPAC18-nitrooctadec-6-en-9-ynoic acid
SMILESO=C(O)CCCCC=CCC#CCCCCCCCC[N+](=O)[O-].O=C(O)CCCCC=CCC#CCCCCCCCC[N+](=O)[O-]
InChIInChI=1S/2C18H29NO4/c2*20-18(21)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(22)23/h2*6,8H,3-5,7,9-17H2,(H,20,21)
InChIKeyQRCCPXYLKOUJLU-UHFFFAOYSA-N
MW646.87 g/mol
LogP9.18
Rot. Bonds28

About 18-nitrooctadec-6-en-9-ynoic acid

18-nitrooctadec-6-en-9-ynoic acid (PubChem CID 87379475) has the molecular formula C36H58N2O8 and a molecular weight of 646.87 g/mol. Its IUPAC name is 18-nitrooctadec-6-en-9-ynoic acid.

Molecular Properties

Compound Name18-nitrooctadec-6-en-9-ynoic acid
PubChem CID87379475
Molecular FormulaC36H58N2O8
Molecular Weight646.87 g/mol
Exact Mass646.42
IUPAC Name18-nitrooctadec-6-en-9-ynoic acid
SMILESO=C(O)CCCCC=CCC#CCCCCCCCC[N+](=O)[O-].O=C(O)CCCCC=CCC#CCCCCCCCC[N+](=O)[O-]
InChIInChI=1S/2C18H29NO4/c2*20-18(21)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(22)23/h2*6,8H,3-5,7,9-17H2,(H,20,21)
InChIKeyQRCCPXYLKOUJLU-UHFFFAOYSA-N
XLogP9.18
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.87
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

18-nitrooctadec-9-en-12-ynoic acid
CID 87379556
18-nitrooctadec-9-enoic acid
CID 87276089
14-nitrotetradecanoic acid
CID 21425099
22-nitrodocosa-7,10,13,16,19-pentaenoic acid
CID 87379642
12-nitrododec-3-enoic acid
CID 91443233
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
tetracos-12-ynedioic acid
CID 14631215
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
tetradec-6-enedioic acid
CID 151545129
icosa-8,11,14-trien-5-ynoic acid
CID 1777
(Z)-dodec-5-enedioic acid
CID 86751837

Frequently Asked Questions

What is the IUPAC name of 18-nitrooctadec-6-en-9-ynoic acid?
The IUPAC name of 18-nitrooctadec-6-en-9-ynoic acid (CID 87379475) is 18-nitrooctadec-6-en-9-ynoic acid.
What is the SMILES notation for 18-nitrooctadec-6-en-9-ynoic acid?
The canonical SMILES for 18-nitrooctadec-6-en-9-ynoic acid is O=C(O)CCCCC=CCC#CCCCCCCCC[N+](=O)[O-].O=C(O)CCCCC=CCC#CCCCCCCCC[N+](=O)[O-].
What is the InChIKey of 18-nitrooctadec-6-en-9-ynoic acid?
The InChIKey is QRCCPXYLKOUJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H29NO4/c2*20-18(21)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(22)23/h2*6,8H,3-5,7,9-17H2,(H,20,21).
What are the key properties of 18-nitrooctadec-6-en-9-ynoic acid?
18-nitrooctadec-6-en-9-ynoic acid has a molecular weight of 646.87 g/mol, XLogP of 9.18, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-nitrooctadec-6-en-9-ynoic acid is sourced from PubChem (CID 87379475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).