(6-but-2-enoyloxy-1-phosphonooxyhexan-3-yl)-tripropylazanium

C19H39NO6P+ — CID 175328580

IUPAC(6-but-2-enoyloxy-1-phosphonooxyhexan-3-yl)-tripropylazanium
SMILESCC=CC(=O)OCCCC(CCOP(=O)(O)O)[N+](CCC)(CCC)CCC
InChIInChI=1S/C19H38NO6P/c1-5-10-19(21)25-16-9-11-18(12-17-26-27(22,23)24)20(13-6-2,14-7-3)15-8-4/h5,10,18H,6-9,11-17H2,1-4H3,(H-,22,23,24)/p+1
InChIKeyUHVPHZKJHRFOCR-UHFFFAOYSA-O
MW408.50 g/mol
LogP3.80
Rot. Bonds16

About (6-but-2-enoyloxy-1-phosphonooxyhexan-3-yl)-tripropylazanium

(6-but-2-enoyloxy-1-phosphonooxyhexan-3-yl)-tripropylazanium (PubChem CID 175328580) has the molecular formula C19H39NO6P+ and a molecular weight of 408.50 g/mol. Its IUPAC name is (6-but-2-enoyloxy-1-phosphonooxyhexan-3-yl)-tripropylazanium.

Molecular Properties

Compound Name(6-but-2-enoyloxy-1-phosphonooxyhexan-3-yl)-tripropylazanium
PubChem CID175328580
Molecular FormulaC19H39NO6P+
Molecular Weight408.50 g/mol
Exact Mass408.25
IUPAC Name(6-but-2-enoyloxy-1-phosphonooxyhexan-3-yl)-tripropylazanium
SMILESCC=CC(=O)OCCCC(CCOP(=O)(O)O)[N+](CCC)(CCC)CCC
InChIInChI=1S/C19H38NO6P/c1-5-10-19(21)25-16-9-11-18(12-17-26-27(22,23)24)20(13-6-2,14-7-3)15-8-4/h5,10,18H,6-9,11-17H2,1-4H3,(H-,22,23,24)/p+1
InChIKeyUHVPHZKJHRFOCR-UHFFFAOYSA-O
XLogP3.80
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.80
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

10-phosphonooxydecyl (Z)-but-2-enoate
CID 175720762
4-hydroxypentyl (E)-but-2-enoate
CID 88654107
(1-hydroxy-3-phosphonooxypropyl) but-2-enoate
CID 174051460
dodecyl (E)-but-2-enoate
CID 5462914
9-[hydroxy(phosphonooxy)phosphoryl]oxynonyl but-2-enoate
CID 150866761
butyl (2Z,4E)-hexa-2,4-dienoate
CID 92529716
(S)-2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium
CID 170124321
2-but-2-enoyloxyethylphosphonic acid
CID 73432329
potassium;butyl (2E,4E)-hexa-2,4-dienoate;hydride
CID 173308758
3-methylbutyl (Z)-but-2-enoate
CID 93481892
3-but-2-enoyloxypropylphosphonous acid
CID 151118739
(3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate
CID 141128062

Frequently Asked Questions

What is the IUPAC name of (6-but-2-enoyloxy-1-phosphonooxyhexan-3-yl)-tripropylazanium?
The IUPAC name of (6-but-2-enoyloxy-1-phosphonooxyhexan-3-yl)-tripropylazanium (CID 175328580) is (6-but-2-enoyloxy-1-phosphonooxyhexan-3-yl)-tripropylazanium.
What is the SMILES notation for (6-but-2-enoyloxy-1-phosphonooxyhexan-3-yl)-tripropylazanium?
The canonical SMILES for (6-but-2-enoyloxy-1-phosphonooxyhexan-3-yl)-tripropylazanium is CC=CC(=O)OCCCC(CCOP(=O)(O)O)[N+](CCC)(CCC)CCC.
What is the InChIKey of (6-but-2-enoyloxy-1-phosphonooxyhexan-3-yl)-tripropylazanium?
The InChIKey is UHVPHZKJHRFOCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H38NO6P/c1-5-10-19(21)25-16-9-11-18(12-17-26-27(22,23)24)20(13-6-2,14-7-3)15-8-4/h5,10,18H,6-9,11-17H2,1-4H3,(H-,22,23,24)/p+1.
What are the key properties of (6-but-2-enoyloxy-1-phosphonooxyhexan-3-yl)-tripropylazanium?
(6-but-2-enoyloxy-1-phosphonooxyhexan-3-yl)-tripropylazanium has a molecular weight of 408.50 g/mol, XLogP of 3.80, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-but-2-enoyloxy-1-phosphonooxyhexan-3-yl)-tripropylazanium is sourced from PubChem (CID 175328580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).