2-[(2Z)-3-diethoxyphosphorylhexa-2,5-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H30BO5P — CID 132517398

IUPAC2-[(2Z)-3-diethoxyphosphorylhexa-2,5-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CC/C(=C(/C)B1OC(C)(C)C(C)(C)O1)P(=O)(OCC)OCC
InChIInChI=1S/C16H30BO5P/c1-9-12-14(23(18,19-10-2)20-11-3)13(4)17-21-15(5,6)16(7,8)22-17/h9H,1,10-12H2,2-8H3/b14-13+
InChIKeyPTGQXZGHDDSHFX-BUHFOSPRSA-N
MW344.20 g/mol
LogP4.73
Rot. Bonds8

About 2-[(2Z)-3-diethoxyphosphorylhexa-2,5-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(2Z)-3-diethoxyphosphorylhexa-2,5-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 132517398) has the molecular formula C16H30BO5P and a molecular weight of 344.20 g/mol. Its IUPAC name is 2-[(2Z)-3-diethoxyphosphorylhexa-2,5-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(2Z)-3-diethoxyphosphorylhexa-2,5-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID132517398
Molecular FormulaC16H30BO5P
Molecular Weight344.20 g/mol
Exact Mass344.19
IUPAC Name2-[(2Z)-3-diethoxyphosphorylhexa-2,5-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CC/C(=C(/C)B1OC(C)(C)C(C)(C)O1)P(=O)(OCC)OCC
InChIInChI=1S/C16H30BO5P/c1-9-12-14(23(18,19-10-2)20-11-3)13(4)17-21-15(5,6)16(7,8)22-17/h9H,1,10-12H2,2-8H3/b14-13+
InChIKeyPTGQXZGHDDSHFX-BUHFOSPRSA-N
XLogP4.73
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate
CID 132517396
(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) but-3-enoate
CID 57416202
2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134895348
2-(1-diethoxyphosphoryl-2,2-dimethylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 100963635
(3E)-3-diethoxyphosphoryl-4-methylhexa-1,3-diene
CID 134988838
2,3-bis(diethoxyphosphoryl)buta-1,3-diene
CID 23364349
2-diethoxyphosphoryl-2,3,3-trimethyloxirane
CID 24975893
2-[(1E)-1-ethoxy-4-methylpenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11184301
2-diethoxyphosphorylprop-2-enal
CID 10888762
bis(diethoxyphosphoryl)methanimine
CID 87803281
2-diethoxyphosphoryl-N-hex-5-enylacetamide
CID 102260976
3-diethoxyphosphorylprop-1-ene
CID 573014

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-3-diethoxyphosphorylhexa-2,5-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(2Z)-3-diethoxyphosphorylhexa-2,5-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 132517398) is 2-[(2Z)-3-diethoxyphosphorylhexa-2,5-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(2Z)-3-diethoxyphosphorylhexa-2,5-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(2Z)-3-diethoxyphosphorylhexa-2,5-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=CC/C(=C(/C)B1OC(C)(C)C(C)(C)O1)P(=O)(OCC)OCC.
What is the InChIKey of 2-[(2Z)-3-diethoxyphosphorylhexa-2,5-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PTGQXZGHDDSHFX-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H30BO5P/c1-9-12-14(23(18,19-10-2)20-11-3)13(4)17-21-15(5,6)16(7,8)22-17/h9H,1,10-12H2,2-8H3/b14-13+.
What are the key properties of 2-[(2Z)-3-diethoxyphosphorylhexa-2,5-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(2Z)-3-diethoxyphosphorylhexa-2,5-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 344.20 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-3-diethoxyphosphorylhexa-2,5-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 132517398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).