[4-[(Z)-but-2-enoyl]oxy-1-phosphonooxypentan-2-yl]-trimethylazanium

C12H25NO6P+ — CID 135221533

IUPAC[4-[(Z)-but-2-enoyl]oxy-1-phosphonooxypentan-2-yl]-trimethylazanium
SMILESC/C=C\C(=O)OC(C)CC(COP(=O)(O)O)[N+](C)(C)C
InChIInChI=1S/C12H24NO6P/c1-6-7-12(14)19-10(2)8-11(13(3,4)5)9-18-20(15,16)17/h6-7,10-11H,8-9H2,1-5H3,(H-,15,16,17)/p+1/b7-6-
InChIKeyMGZHBRCWZYGNRZ-SREVYHEPSA-O
MW310.31 g/mol
LogP1.07
Rot. Bonds8

About [4-[(Z)-but-2-enoyl]oxy-1-phosphonooxypentan-2-yl]-trimethylazanium

[4-[(Z)-but-2-enoyl]oxy-1-phosphonooxypentan-2-yl]-trimethylazanium (PubChem CID 135221533) has the molecular formula C12H25NO6P+ and a molecular weight of 310.31 g/mol. Its IUPAC name is [4-[(Z)-but-2-enoyl]oxy-1-phosphonooxypentan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[4-[(Z)-but-2-enoyl]oxy-1-phosphonooxypentan-2-yl]-trimethylazanium
PubChem CID135221533
Molecular FormulaC12H25NO6P+
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Name[4-[(Z)-but-2-enoyl]oxy-1-phosphonooxypentan-2-yl]-trimethylazanium
SMILESC/C=C\C(=O)OC(C)CC(COP(=O)(O)O)[N+](C)(C)C
InChIInChI=1S/C12H24NO6P/c1-6-7-12(14)19-10(2)8-11(13(3,4)5)9-18-20(15,16)17/h6-7,10-11H,8-9H2,1-5H3,(H-,15,16,17)/p+1/b7-6-
InChIKeyMGZHBRCWZYGNRZ-SREVYHEPSA-O
XLogP1.07
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(1-hydroxy-3-phosphonooxypropyl) but-2-enoate
CID 174051460
but-2-enoyl 2-(trimethylazaniumyl)pentyl phosphate
CID 173158159
3-methylpentan-2-yl but-2-enoate
CID 86762558
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
(4-hydroxy-5-octanoyloxy-1-phosphonooxypentan-2-yl)-trimethylazanium
CID 175531335
2-prop-2-enoyloxypropyl (E)-but-2-enoate
CID 174502403
10-phosphonooxydecyl (Z)-but-2-enoate
CID 175720762
[4-methoxy-5-(2-methoxyoctadecoxy)-1-phosphonooxypentan-2-yl]-trimethylazanium
CID 88693320
1-sulfanylethyl but-2-enoate
CID 173263515
[(E)-pent-3-en-2-yl] (E)-but-2-enoate
CID 14910863
1,3-dihydroxypropan-2-yl but-2-enoate
CID 151832550
bis(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 19782902

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-but-2-enoyl]oxy-1-phosphonooxypentan-2-yl]-trimethylazanium?
The IUPAC name of [4-[(Z)-but-2-enoyl]oxy-1-phosphonooxypentan-2-yl]-trimethylazanium (CID 135221533) is [4-[(Z)-but-2-enoyl]oxy-1-phosphonooxypentan-2-yl]-trimethylazanium.
What is the SMILES notation for [4-[(Z)-but-2-enoyl]oxy-1-phosphonooxypentan-2-yl]-trimethylazanium?
The canonical SMILES for [4-[(Z)-but-2-enoyl]oxy-1-phosphonooxypentan-2-yl]-trimethylazanium is C/C=C\C(=O)OC(C)CC(COP(=O)(O)O)[N+](C)(C)C.
What is the InChIKey of [4-[(Z)-but-2-enoyl]oxy-1-phosphonooxypentan-2-yl]-trimethylazanium?
The InChIKey is MGZHBRCWZYGNRZ-SREVYHEPSA-O. The full InChI is InChI=1S/C12H24NO6P/c1-6-7-12(14)19-10(2)8-11(13(3,4)5)9-18-20(15,16)17/h6-7,10-11H,8-9H2,1-5H3,(H-,15,16,17)/p+1/b7-6-.
What are the key properties of [4-[(Z)-but-2-enoyl]oxy-1-phosphonooxypentan-2-yl]-trimethylazanium?
[4-[(Z)-but-2-enoyl]oxy-1-phosphonooxypentan-2-yl]-trimethylazanium has a molecular weight of 310.31 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-but-2-enoyl]oxy-1-phosphonooxypentan-2-yl]-trimethylazanium is sourced from PubChem (CID 135221533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).