(4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate

C14H27O6P — CID 90186290

IUPAC(4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COP(=O)(O)O)CC(CC)CCCC
InChIInChI=1S/C14H27O6P/c1-5-7-8-12(6-2)9-13(10-19-21(16,17)18)20-14(15)11(3)4/h12-13H,3,5-10H2,1-2,4H3,(H2,16,17,18)
InChIKeyHVOXTDLXNUABKF-UHFFFAOYSA-N
MW322.34 g/mol
LogP3.19
Rot. Bonds11

About (4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate

(4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate (PubChem CID 90186290) has the molecular formula C14H27O6P and a molecular weight of 322.34 g/mol. Its IUPAC name is (4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate
PubChem CID90186290
Molecular FormulaC14H27O6P
Molecular Weight322.34 g/mol
Exact Mass322.15
IUPAC Name(4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COP(=O)(O)O)CC(CC)CCCC
InChIInChI=1S/C14H27O6P/c1-5-7-8-12(6-2)9-13(10-19-21(16,17)18)20-14(15)11(3)4/h12-13H,3,5-10H2,1-2,4H3,(H2,16,17,18)
InChIKeyHVOXTDLXNUABKF-UHFFFAOYSA-N
XLogP3.19
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.19
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'}

Analyze (4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate 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

8-ethyldodecan-6-yl 2-methylprop-2-enoate
CID 18995565
1-phosphonooxypentan-2-yl 2-methylprop-2-enoate
CID 141037886
(4,4-dibutoxy-1-phosphonooxybutan-2-yl) 2-methylprop-2-enoate
CID 174752155
(1-hydroxy-3-phosphonooxypropan-2-yl) 2-methylprop-2-enoate
CID 22259480
CID 87184341
CID 87184341
CID 131883274
CID 131883274
[9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate
CID 175000234
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
[1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 139671212
1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid
CID 175051350
2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate
CID 139937953

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate (CID 90186290) is (4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(COP(=O)(O)O)CC(CC)CCCC.
What is the InChIKey of (4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate?
The InChIKey is HVOXTDLXNUABKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27O6P/c1-5-7-8-12(6-2)9-13(10-19-21(16,17)18)20-14(15)11(3)4/h12-13H,3,5-10H2,1-2,4H3,(H2,16,17,18).
What are the key properties of (4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate?
(4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate has a molecular weight of 322.34 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 90186290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).