[3-methylbut-3-enoxy(propan-2-yloxy)phosphoryl] 3-methylbut-3-enyl propan-2-yl phosphate

C16H32O7P2 — CID 14086654

IUPAC[3-methylbut-3-enoxy(propan-2-yloxy)phosphoryl] 3-methylbut-3-enyl propan-2-yl phosphate
SMILESC=C(C)CCOP(=O)(OC(C)C)OP(=O)(OCCC(=C)C)OC(C)C
InChIInChI=1S/C16H32O7P2/c1-13(2)9-11-19-24(17,21-15(5)6)23-25(18,22-16(7)8)20-12-10-14(3)4/h15-16H,1,3,9-12H2,2,4-8H3
InChIKeyPUROOIABIJZIOY-UHFFFAOYSA-N
MW398.37 g/mol
LogP6.03
Rot. Bonds14

About [3-methylbut-3-enoxy(propan-2-yloxy)phosphoryl] 3-methylbut-3-enyl propan-2-yl phosphate

[3-methylbut-3-enoxy(propan-2-yloxy)phosphoryl] 3-methylbut-3-enyl propan-2-yl phosphate (PubChem CID 14086654) has the molecular formula C16H32O7P2 and a molecular weight of 398.37 g/mol. Its IUPAC name is [3-methylbut-3-enoxy(propan-2-yloxy)phosphoryl] 3-methylbut-3-enyl propan-2-yl phosphate.

Molecular Properties

Compound Name[3-methylbut-3-enoxy(propan-2-yloxy)phosphoryl] 3-methylbut-3-enyl propan-2-yl phosphate
PubChem CID14086654
Molecular FormulaC16H32O7P2
Molecular Weight398.37 g/mol
Exact Mass398.16
IUPAC Name[3-methylbut-3-enoxy(propan-2-yloxy)phosphoryl] 3-methylbut-3-enyl propan-2-yl phosphate
SMILESC=C(C)CCOP(=O)(OC(C)C)OP(=O)(OCCC(=C)C)OC(C)C
InChIInChI=1S/C16H32O7P2/c1-13(2)9-11-19-24(17,21-15(5)6)23-25(18,22-16(7)8)20-12-10-14(3)4/h15-16H,1,3,9-12H2,2,4-8H3
InChIKeyPUROOIABIJZIOY-UHFFFAOYSA-N
XLogP6.03
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.37
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[Ethoxy(3-methylbut-3-enoxy)phosphoryl] ethyl 3-methylbut-3-enyl phosphate
CID 14086649
[3-Methylbut-3-enoxy(propoxy)phosphoryl] 3-methylbut-3-enyl propyl phosphate
CID 14086650
[Butoxy(3-methylbut-3-enoxy)phosphoryl] butyl 3-methylbut-3-enyl phosphate
CID 14086651
[3-Methylbut-3-enoxy(2-methylpropoxy)phosphoryl] 3-methylbut-3-enyl 2-methylpropyl phosphate
CID 14086652
Diethoxyphosphoryl ethyl 3-methylbut-3-enyl phosphate
CID 14086660
Dipropoxyphosphoryl 3-methylbut-3-enyl propyl phosphate
CID 14086661
[Butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate
CID 14086662
Bis(2-methylpropoxy)phosphoryl 3-methylbut-3-enyl 2-methylpropyl phosphate
CID 14086663
4-[Chloro(propan-2-yloxy)phosphoryl]oxy-2-methylbut-1-ene
CID 14086653
Di(propan-2-yloxy)phosphoryl 3-methylbut-3-enyl propan-2-yl phosphate
CID 134976545
Tris(4-methylpent-4-en-2-yl) phosphate
CID 21284659
Tris(5-methylhex-5-en-3-yl) phosphate
CID 21284662

Frequently Asked Questions

What is the IUPAC name of [3-methylbut-3-enoxy(propan-2-yloxy)phosphoryl] 3-methylbut-3-enyl propan-2-yl phosphate?
The IUPAC name of [3-methylbut-3-enoxy(propan-2-yloxy)phosphoryl] 3-methylbut-3-enyl propan-2-yl phosphate (CID 14086654) is [3-methylbut-3-enoxy(propan-2-yloxy)phosphoryl] 3-methylbut-3-enyl propan-2-yl phosphate.
What is the SMILES notation for [3-methylbut-3-enoxy(propan-2-yloxy)phosphoryl] 3-methylbut-3-enyl propan-2-yl phosphate?
The canonical SMILES for [3-methylbut-3-enoxy(propan-2-yloxy)phosphoryl] 3-methylbut-3-enyl propan-2-yl phosphate is C=C(C)CCOP(=O)(OC(C)C)OP(=O)(OCCC(=C)C)OC(C)C.
What is the InChIKey of [3-methylbut-3-enoxy(propan-2-yloxy)phosphoryl] 3-methylbut-3-enyl propan-2-yl phosphate?
The InChIKey is PUROOIABIJZIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O7P2/c1-13(2)9-11-19-24(17,21-15(5)6)23-25(18,22-16(7)8)20-12-10-14(3)4/h15-16H,1,3,9-12H2,2,4-8H3.
What are the key properties of [3-methylbut-3-enoxy(propan-2-yloxy)phosphoryl] 3-methylbut-3-enyl propan-2-yl phosphate?
[3-methylbut-3-enoxy(propan-2-yloxy)phosphoryl] 3-methylbut-3-enyl propan-2-yl phosphate has a molecular weight of 398.37 g/mol, XLogP of 6.03, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylbut-3-enoxy(propan-2-yloxy)phosphoryl] 3-methylbut-3-enyl propan-2-yl phosphate is sourced from PubChem (CID 14086654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).