(E)-1-di(propan-2-yloxy)phosphoryl-3,3-dimethylbut-1-ene

C12H25O3P — CID 101157517

IUPAC(E)-1-di(propan-2-yloxy)phosphoryl-3,3-dimethylbut-1-ene
SMILESCC(C)OP(=O)(/C=C/C(C)(C)C)OC(C)C
InChIInChI=1S/C12H25O3P/c1-10(2)14-16(13,15-11(3)4)9-8-12(5,6)7/h8-11H,1-7H3/b9-8+
InChIKeyJBFYEXZOEYVCCW-CMDGGOBGSA-N
MW248.30 g/mol
LogP4.59
Rot. Bonds5

About (E)-1-di(propan-2-yloxy)phosphoryl-3,3-dimethylbut-1-ene

(E)-1-di(propan-2-yloxy)phosphoryl-3,3-dimethylbut-1-ene (PubChem CID 101157517) has the molecular formula C12H25O3P and a molecular weight of 248.30 g/mol. Its IUPAC name is (E)-1-di(propan-2-yloxy)phosphoryl-3,3-dimethylbut-1-ene.

Molecular Properties

Compound Name(E)-1-di(propan-2-yloxy)phosphoryl-3,3-dimethylbut-1-ene
PubChem CID101157517
Molecular FormulaC12H25O3P
Molecular Weight248.30 g/mol
Exact Mass248.15
IUPAC Name(E)-1-di(propan-2-yloxy)phosphoryl-3,3-dimethylbut-1-ene
SMILESCC(C)OP(=O)(/C=C/C(C)(C)C)OC(C)C
InChIInChI=1S/C12H25O3P/c1-10(2)14-16(13,15-11(3)4)9-8-12(5,6)7/h8-11H,1-7H3/b9-8+
InChIKeyJBFYEXZOEYVCCW-CMDGGOBGSA-N
XLogP4.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 3-butenylphosphonate
CID 10997850
diethyl (E)-(3,3-dimethylbut-1-en-1-yl)phosphonate
CID 11790710
Dipropan-2-yl (1-fluorobut-3-en-1-yl)phosphonate
CID 13133774
(E)-1-diethoxyphosphoryl-3-fluoro-3-methylbut-1-ene
CID 134933674
4-bis[(E)-prop-1-enyl]phosphoryloxypent-1-ene
CID 11586551
4-bis[(Z)-prop-1-enyl]phosphoryloxypent-1-ene
CID 11651422
(E)-1-diethoxyphosphoryl-3-methylbut-1-ene
CID 11830581
(E)-3-methyl-1-[methyl(propan-2-yloxy)phosphoryl]but-1-ene
CID 12062970
(E)-1-diethoxyphosphorylbut-1-ene
CID 12530541
1-Diethoxyphosphorylbut-1-ene
CID 23280731
Phosphonic acid, 2-propenyl-, bis(1-methylethyl) ester
CID 4489498
2-Diethoxyphosphoryl-3,3-dimethylbut-1-ene
CID 23421664

Frequently Asked Questions

What is the IUPAC name of (E)-1-di(propan-2-yloxy)phosphoryl-3,3-dimethylbut-1-ene?
The IUPAC name of (E)-1-di(propan-2-yloxy)phosphoryl-3,3-dimethylbut-1-ene (CID 101157517) is (E)-1-di(propan-2-yloxy)phosphoryl-3,3-dimethylbut-1-ene.
What is the SMILES notation for (E)-1-di(propan-2-yloxy)phosphoryl-3,3-dimethylbut-1-ene?
The canonical SMILES for (E)-1-di(propan-2-yloxy)phosphoryl-3,3-dimethylbut-1-ene is CC(C)OP(=O)(/C=C/C(C)(C)C)OC(C)C.
What is the InChIKey of (E)-1-di(propan-2-yloxy)phosphoryl-3,3-dimethylbut-1-ene?
The InChIKey is JBFYEXZOEYVCCW-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H25O3P/c1-10(2)14-16(13,15-11(3)4)9-8-12(5,6)7/h8-11H,1-7H3/b9-8+.
What are the key properties of (E)-1-di(propan-2-yloxy)phosphoryl-3,3-dimethylbut-1-ene?
(E)-1-di(propan-2-yloxy)phosphoryl-3,3-dimethylbut-1-ene has a molecular weight of 248.30 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-di(propan-2-yloxy)phosphoryl-3,3-dimethylbut-1-ene is sourced from PubChem (CID 101157517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).