azanium dec-2-enoate

C10H21NO2 — CID 162335967

IUPACazanium dec-2-enoate
SMILESCCCCCCCC=CC(=O)[O-].[NH4+]
InChIInChI=1S/C10H18O2.H3N/c1-2-3-4-5-6-7-8-9-10(11)12;/h8-9H,2-7H2,1H3,(H,11,12);1H3
InChIKeyPERDSTUUWPTMRS-UHFFFAOYSA-N
MW187.28 g/mol
LogP2.03
Rot. Bonds7

About azanium dec-2-enoate

azanium dec-2-enoate (PubChem CID 162335967) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is azanium dec-2-enoate.

Molecular Properties

Compound Nameazanium dec-2-enoate
PubChem CID162335967
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Nameazanium dec-2-enoate
SMILESCCCCCCCC=CC(=O)[O-].[NH4+]
InChIInChI=1S/C10H18O2.H3N/c1-2-3-4-5-6-7-8-9-10(11)12;/h8-9H,2-7H2,1H3,(H,11,12);1H3
InChIKeyPERDSTUUWPTMRS-UHFFFAOYSA-N
XLogP2.03
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diazanium;ethanolate;undec-2-enoate
CID 141132722
lead(2+);bis(undec-2-enoate)
CID 87254257
lithium nonadec-2-enoate
CID 139791513
magnesium bis(dec-2-enoate)
CID 159853408
manganese(2+);bis(undec-2-enoate)
CID 89315247
neodymium(3+);tris(oct-2-enoate)
CID 158634826
calcium bis(hept-2-enoate)
CID 141143408
bismuth bis((2E,4E)-dodeca-2,4-dienoate)
CID 6433559
(2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate
CID 21145301
sodium icosa-2,4,6,8-tetraenoate
CID 165168536
lithium docosa-2,4,6,8,10,12-hexaenoate
CID 74087716
sodium docosa-2,4,6,8,10,12-hexaenoate
CID 173150739

Frequently Asked Questions

What is the IUPAC name of azanium dec-2-enoate?
The IUPAC name of azanium dec-2-enoate (CID 162335967) is azanium dec-2-enoate.
What is the SMILES notation for azanium dec-2-enoate?
The canonical SMILES for azanium dec-2-enoate is CCCCCCCC=CC(=O)[O-].[NH4+].
What is the InChIKey of azanium dec-2-enoate?
The InChIKey is PERDSTUUWPTMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.H3N/c1-2-3-4-5-6-7-8-9-10(11)12;/h8-9H,2-7H2,1H3,(H,11,12);1H3.
What are the key properties of azanium dec-2-enoate?
azanium dec-2-enoate has a molecular weight of 187.28 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium dec-2-enoate is sourced from PubChem (CID 162335967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).