1-dibutoxyphosphoryloxybutyl prop-2-enoate

C15H29O6P — CID 141297832

IUPAC1-dibutoxyphosphoryloxybutyl prop-2-enoate
SMILESC=CC(=O)OC(CCC)OP(=O)(OCCCC)OCCCC
InChIInChI=1S/C15H29O6P/c1-5-9-12-18-22(17,19-13-10-6-2)21-15(11-7-3)20-14(16)8-4/h8,15H,4-7,9-13H2,1-3H3
InChIKeyFBOOHESYLXAPRX-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.60
Rot. Bonds14

About 1-dibutoxyphosphoryloxybutyl prop-2-enoate

1-dibutoxyphosphoryloxybutyl prop-2-enoate (PubChem CID 141297832) has the molecular formula C15H29O6P and a molecular weight of 336.37 g/mol. Its IUPAC name is 1-dibutoxyphosphoryloxybutyl prop-2-enoate.

Molecular Properties

Compound Name1-dibutoxyphosphoryloxybutyl prop-2-enoate
PubChem CID141297832
Molecular FormulaC15H29O6P
Molecular Weight336.37 g/mol
Exact Mass336.17
IUPAC Name1-dibutoxyphosphoryloxybutyl prop-2-enoate
SMILESC=CC(=O)OC(CCC)OP(=O)(OCCCC)OCCCC
InChIInChI=1S/C15H29O6P/c1-5-9-12-18-22(17,19-13-10-6-2)21-15(11-7-3)20-14(16)8-4/h8,15H,4-7,9-13H2,1-3H3
InChIKeyFBOOHESYLXAPRX-UHFFFAOYSA-N
XLogP4.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-dibutoxyphosphoryloxybutyl 2-hydroxypropanoate
CID 142711203
1-phosphonooxydecyl prop-2-enoate
CID 141182725
1-phosphonooxydodecyl prop-2-enoate
CID 168863094
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
dibutoxyphosphorylmethyl prop-2-enoate
CID 151016280
dibutyl 3-methylbutan-2-yl phosphate
CID 58096999
sodium;hydride;[methoxy(pentoxy)phosphoryl] prop-2-enoate
CID 174941326
pentadecan-4-yl prop-2-enoate
CID 543287
butyl [(1Z)-1-chlorobuta-1,3-dien-2-yl] pentyl phosphate
CID 134288650
1-[hydroxy(2-prop-2-enoyloxypentoxy)phosphoryl]oxypentan-2-yl prop-2-enoate
CID 164851657
heptadecan-8-yl prop-2-enoate
CID 121420657

Frequently Asked Questions

What is the IUPAC name of 1-dibutoxyphosphoryloxybutyl prop-2-enoate?
The IUPAC name of 1-dibutoxyphosphoryloxybutyl prop-2-enoate (CID 141297832) is 1-dibutoxyphosphoryloxybutyl prop-2-enoate.
What is the SMILES notation for 1-dibutoxyphosphoryloxybutyl prop-2-enoate?
The canonical SMILES for 1-dibutoxyphosphoryloxybutyl prop-2-enoate is C=CC(=O)OC(CCC)OP(=O)(OCCCC)OCCCC.
What is the InChIKey of 1-dibutoxyphosphoryloxybutyl prop-2-enoate?
The InChIKey is FBOOHESYLXAPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29O6P/c1-5-9-12-18-22(17,19-13-10-6-2)21-15(11-7-3)20-14(16)8-4/h8,15H,4-7,9-13H2,1-3H3.
What are the key properties of 1-dibutoxyphosphoryloxybutyl prop-2-enoate?
1-dibutoxyphosphoryloxybutyl prop-2-enoate has a molecular weight of 336.37 g/mol, XLogP of 4.60, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dibutoxyphosphoryloxybutyl prop-2-enoate is sourced from PubChem (CID 141297832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).