acetyloxy-(6-but-2-enoyloxyhexyl)-oxophosphanium

C12H20O5P+ — CID 174870402

IUPACacetyloxy-(6-but-2-enoyloxyhexyl)-oxophosphanium
SMILESCC=CC(=O)OCCCCCC[P+](=O)OC(C)=O
InChIInChI=1S/C12H20O5P/c1-3-8-12(14)16-9-6-4-5-7-10-18(15)17-11(2)13/h3,8H,4-7,9-10H2,1-2H3/q+1
InChIKeyMXPMFEOEXXDHST-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.97
Rot. Bonds9

About acetyloxy-(6-but-2-enoyloxyhexyl)-oxophosphanium

acetyloxy-(6-but-2-enoyloxyhexyl)-oxophosphanium (PubChem CID 174870402) has the molecular formula C12H20O5P+ and a molecular weight of 275.26 g/mol. Its IUPAC name is acetyloxy-(6-but-2-enoyloxyhexyl)-oxophosphanium.

Molecular Properties

Compound Nameacetyloxy-(6-but-2-enoyloxyhexyl)-oxophosphanium
PubChem CID174870402
Molecular FormulaC12H20O5P+
Molecular Weight275.26 g/mol
Exact Mass275.10
IUPAC Nameacetyloxy-(6-but-2-enoyloxyhexyl)-oxophosphanium
SMILESCC=CC(=O)OCCCCCC[P+](=O)OC(C)=O
InChIInChI=1S/C12H20O5P/c1-3-8-12(14)16-9-6-4-5-7-10-18(15)17-11(2)13/h3,8H,4-7,9-10H2,1-2H3/q+1
InChIKeyMXPMFEOEXXDHST-UHFFFAOYSA-N
XLogP2.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze acetyloxy-(6-but-2-enoyloxyhexyl)-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dodecyl (E)-but-2-enoate
CID 5462914
9-trichlorosilylnonyl but-2-enoate
CID 174105776
11-trimethoxysilylundecyl but-2-enoate
CID 141363372
7-trichlorosilylheptyl but-2-enoate
CID 174106010
13-trichlorosilyltridecyl but-2-enoate
CID 174106076
10-phosphonooxydecyl (Z)-but-2-enoate
CID 175720762
14-trichlorosilyltetradecyl but-2-enoate
CID 174106042
8-trichlorosilyloctyl but-2-enoate
CID 174105922
3-triacetyloxysilylpropyl but-2-enoate
CID 57008855
5-(diethylamino)pentyl (E)-but-2-enoate
CID 87067527
5-[chloro(dimethyl)silyl]pentyl but-2-enoate
CID 174106073
19-[bromo(dimethyl)silyl]nonadecyl but-2-enoate
CID 174106044

Frequently Asked Questions

What is the IUPAC name of acetyloxy-(6-but-2-enoyloxyhexyl)-oxophosphanium?
The IUPAC name of acetyloxy-(6-but-2-enoyloxyhexyl)-oxophosphanium (CID 174870402) is acetyloxy-(6-but-2-enoyloxyhexyl)-oxophosphanium.
What is the SMILES notation for acetyloxy-(6-but-2-enoyloxyhexyl)-oxophosphanium?
The canonical SMILES for acetyloxy-(6-but-2-enoyloxyhexyl)-oxophosphanium is CC=CC(=O)OCCCCCC[P+](=O)OC(C)=O.
What is the InChIKey of acetyloxy-(6-but-2-enoyloxyhexyl)-oxophosphanium?
The InChIKey is MXPMFEOEXXDHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5P/c1-3-8-12(14)16-9-6-4-5-7-10-18(15)17-11(2)13/h3,8H,4-7,9-10H2,1-2H3/q+1.
What are the key properties of acetyloxy-(6-but-2-enoyloxyhexyl)-oxophosphanium?
acetyloxy-(6-but-2-enoyloxyhexyl)-oxophosphanium has a molecular weight of 275.26 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy-(6-but-2-enoyloxyhexyl)-oxophosphanium is sourced from PubChem (CID 174870402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).