[2-[ethoxy(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium;2-methylhept-2-enoic acid

C15H31NO5P+ — CID 174701750

IUPAC[2-[ethoxy(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium;2-methylhept-2-enoic acid
SMILESCCCCC=C(C)C(=O)O.CCOP(O)C(=O)C[N+](C)(C)C
InChIInChI=1S/C8H14O2.C7H17NO3P/c1-3-4-5-6-7(2)8(9)10;1-5-11-12(10)7(9)6-8(2,3)4/h6H,3-5H2,1-2H3,(H,9,10);10H,5-6H2,1-4H3/q;+1
InChIKeyQXWYMIAWZOPGQE-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.77
Rot. Bonds9

About [2-[ethoxy(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium;2-methylhept-2-enoic acid

[2-[ethoxy(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium;2-methylhept-2-enoic acid (PubChem CID 174701750) has the molecular formula C15H31NO5P+ and a molecular weight of 336.39 g/mol. Its IUPAC name is [2-[ethoxy(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium;2-methylhept-2-enoic acid.

Molecular Properties

Compound Name[2-[ethoxy(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium;2-methylhept-2-enoic acid
PubChem CID174701750
Molecular FormulaC15H31NO5P+
Molecular Weight336.39 g/mol
Exact Mass336.19
IUPAC Name[2-[ethoxy(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium;2-methylhept-2-enoic acid
SMILESCCCCC=C(C)C(=O)O.CCOP(O)C(=O)C[N+](C)(C)C
InChIInChI=1S/C8H14O2.C7H17NO3P/c1-3-4-5-6-7(2)8(9)10;1-5-11-12(10)7(9)6-8(2,3)4/h6H,3-5H2,1-2H3,(H,9,10);10H,5-6H2,1-4H3/q;+1
InChIKeyQXWYMIAWZOPGQE-UHFFFAOYSA-N
XLogP2.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

buta-1,3-diene;(E)-2-methylhept-2-enoic acid
CID 87527009
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
(E)-6-ethoxy-2-methylhex-2-enoic acid
CID 87120210
2-methylhept-2-enoic acid;methyl prop-2-enoate
CID 174224350
(2E,12E)-2-methylhenicosa-2,12-dienoic acid
CID 87122533
2-methylhenicosa-2,12-dienoic acid
CID 73411111
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
2-methyl-6-trimethoxysilylhex-2-enoic acid;sulfane
CID 173006687
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468

Frequently Asked Questions

What is the IUPAC name of [2-[ethoxy(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium;2-methylhept-2-enoic acid?
The IUPAC name of [2-[ethoxy(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium;2-methylhept-2-enoic acid (CID 174701750) is [2-[ethoxy(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium;2-methylhept-2-enoic acid.
What is the SMILES notation for [2-[ethoxy(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium;2-methylhept-2-enoic acid?
The canonical SMILES for [2-[ethoxy(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium;2-methylhept-2-enoic acid is CCCCC=C(C)C(=O)O.CCOP(O)C(=O)C[N+](C)(C)C.
What is the InChIKey of [2-[ethoxy(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium;2-methylhept-2-enoic acid?
The InChIKey is QXWYMIAWZOPGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C7H17NO3P/c1-3-4-5-6-7(2)8(9)10;1-5-11-12(10)7(9)6-8(2,3)4/h6H,3-5H2,1-2H3,(H,9,10);10H,5-6H2,1-4H3/q;+1.
What are the key properties of [2-[ethoxy(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium;2-methylhept-2-enoic acid?
[2-[ethoxy(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium;2-methylhept-2-enoic acid has a molecular weight of 336.39 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethoxy(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium;2-methylhept-2-enoic acid is sourced from PubChem (CID 174701750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).