(4,4-dibutoxy-1-phosphonooxybutan-2-yl) 2-methylprop-2-enoate

C16H31O8P — CID 174752155

IUPAC(4,4-dibutoxy-1-phosphonooxybutan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COP(=O)(O)O)CC(OCCCC)OCCCC
InChIInChI=1S/C16H31O8P/c1-5-7-9-21-15(22-10-8-6-2)11-14(12-23-25(18,19)20)24-16(17)13(3)4/h14-15H,3,5-12H2,1-2,4H3,(H2,18,19,20)
InChIKeyJJZYOMVUACFNHF-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.93
Rot. Bonds15

About (4,4-dibutoxy-1-phosphonooxybutan-2-yl) 2-methylprop-2-enoate

(4,4-dibutoxy-1-phosphonooxybutan-2-yl) 2-methylprop-2-enoate (PubChem CID 174752155) has the molecular formula C16H31O8P and a molecular weight of 382.39 g/mol. Its IUPAC name is (4,4-dibutoxy-1-phosphonooxybutan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4,4-dibutoxy-1-phosphonooxybutan-2-yl) 2-methylprop-2-enoate
PubChem CID174752155
Molecular FormulaC16H31O8P
Molecular Weight382.39 g/mol
Exact Mass382.18
IUPAC Name(4,4-dibutoxy-1-phosphonooxybutan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COP(=O)(O)O)CC(OCCCC)OCCCC
InChIInChI=1S/C16H31O8P/c1-5-7-9-21-15(22-10-8-6-2)11-14(12-23-25(18,19)20)24-16(17)13(3)4/h14-15H,3,5-12H2,1-2,4H3,(H2,18,19,20)
InChIKeyJJZYOMVUACFNHF-UHFFFAOYSA-N
XLogP2.93
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
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

(4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate
CID 90186290
1-phosphonooxypentan-2-yl 2-methylprop-2-enoate
CID 141037886
(1-hydroxy-3-phosphonooxypropan-2-yl) 2-methylprop-2-enoate
CID 22259480
[9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate
CID 175000234
butyl dihydrogen phosphate;2-methylprop-1-ene
CID 162187619
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
(1-chloro-3-phosphonooxypropyl) 2-methylprop-2-enoate
CID 87184704
1-[hydroxy(pentoxy)phosphoryl]oxypropyl 2-methylprop-2-enoate
CID 174915368
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
2,2-bis(2-methylprop-2-enoyloxy)ethoxy-methylphosphinic acid
CID 151668958
1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid
CID 175051350
2,2-dibutoxyethyl phosphono hydrogen phosphate
CID 88674983

Frequently Asked Questions

What is the IUPAC name of (4,4-dibutoxy-1-phosphonooxybutan-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (4,4-dibutoxy-1-phosphonooxybutan-2-yl) 2-methylprop-2-enoate (CID 174752155) is (4,4-dibutoxy-1-phosphonooxybutan-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (4,4-dibutoxy-1-phosphonooxybutan-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (4,4-dibutoxy-1-phosphonooxybutan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(COP(=O)(O)O)CC(OCCCC)OCCCC.
What is the InChIKey of (4,4-dibutoxy-1-phosphonooxybutan-2-yl) 2-methylprop-2-enoate?
The InChIKey is JJZYOMVUACFNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31O8P/c1-5-7-9-21-15(22-10-8-6-2)11-14(12-23-25(18,19)20)24-16(17)13(3)4/h14-15H,3,5-12H2,1-2,4H3,(H2,18,19,20).
What are the key properties of (4,4-dibutoxy-1-phosphonooxybutan-2-yl) 2-methylprop-2-enoate?
(4,4-dibutoxy-1-phosphonooxybutan-2-yl) 2-methylprop-2-enoate has a molecular weight of 382.39 g/mol, XLogP of 2.93, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dibutoxy-1-phosphonooxybutan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 174752155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).