12-nitrododec-3-enoic acid

C12H21NO4 — CID 91443233

IUPAC12-nitrododec-3-enoic acid
SMILESO=C(O)CC=CCCCCCCCC[N+](=O)[O-]
InChIInChI=1S/C12H21NO4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h6,8H,1-5,7,9-11H2,(H,14,15)
InChIKeyASAIUKWWKZASTH-UHFFFAOYSA-N
MW243.30 g/mol
LogP3.02
Rot. Bonds11

About 12-nitrododec-3-enoic acid

12-nitrododec-3-enoic acid (PubChem CID 91443233) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 12-nitrododec-3-enoic acid.

Molecular Properties

Compound Name12-nitrododec-3-enoic acid
PubChem CID91443233
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name12-nitrododec-3-enoic acid
SMILESO=C(O)CC=CCCCCCCCC[N+](=O)[O-]
InChIInChI=1S/C12H21NO4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h6,8H,1-5,7,9-11H2,(H,14,15)
InChIKeyASAIUKWWKZASTH-UHFFFAOYSA-N
XLogP3.02
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 53.02
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

18-nitrooctadec-9-enoic acid
CID 87276089
22-nitrodocosa-7,10,13,16,19-pentaenoic acid
CID 87379642
18-nitrooctadec-9-en-12-ynoic acid
CID 87379556
18-nitrooctadec-6-en-9-ynoic acid
CID 87379475
(3E)-hexadeca-3,14-dienoic acid
CID 175109549
(3E,9E,17E)-icosa-3,9,17-trienoic acid
CID 166679790
icosa-3,11,17-trienoic acid
CID 162425893
14-nitrotetradecanoic acid
CID 21425099
6-nitrohex-3-enamide
CID 87108536
1,13-dinitrotridecane
CID 19902714
octadeca-3,6,9-trienedioic acid
CID 54105709
(3Z,6Z)-12-hydroxydodeca-3,6-dienoic acid
CID 5312748

Frequently Asked Questions

What is the IUPAC name of 12-nitrododec-3-enoic acid?
The IUPAC name of 12-nitrododec-3-enoic acid (CID 91443233) is 12-nitrododec-3-enoic acid.
What is the SMILES notation for 12-nitrododec-3-enoic acid?
The canonical SMILES for 12-nitrododec-3-enoic acid is O=C(O)CC=CCCCCCCCC[N+](=O)[O-].
What is the InChIKey of 12-nitrododec-3-enoic acid?
The InChIKey is ASAIUKWWKZASTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h6,8H,1-5,7,9-11H2,(H,14,15).
What are the key properties of 12-nitrododec-3-enoic acid?
12-nitrododec-3-enoic acid has a molecular weight of 243.30 g/mol, XLogP of 3.02, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-nitrododec-3-enoic acid is sourced from PubChem (CID 91443233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).