[butoxy(3-methylbut-3-enoxy)phosphoryl] butyl 3-methylbut-3-enyl phosphate

C18H36O7P2 — CID 14086651

IUPAC[butoxy(3-methylbut-3-enoxy)phosphoryl] butyl 3-methylbut-3-enyl phosphate
SMILESC=C(C)CCOP(=O)(OCCCC)OP(=O)(OCCCC)OCCC(=C)C
InChIInChI=1S/C18H36O7P2/c1-7-9-13-21-26(19,23-15-11-17(3)4)25-27(20,22-14-10-8-2)24-16-12-18(5)6/h3,5,7-16H2,1-2,4,6H3
InChIKeyMFKWVPVKCFTCLN-UHFFFAOYSA-N
MW426.43 g/mol
LogP6.82
Rot. Bonds18

About [butoxy(3-methylbut-3-enoxy)phosphoryl] butyl 3-methylbut-3-enyl phosphate

[butoxy(3-methylbut-3-enoxy)phosphoryl] butyl 3-methylbut-3-enyl phosphate (PubChem CID 14086651) has the molecular formula C18H36O7P2 and a molecular weight of 426.43 g/mol. Its IUPAC name is [butoxy(3-methylbut-3-enoxy)phosphoryl] butyl 3-methylbut-3-enyl phosphate.

Molecular Properties

Compound Name[butoxy(3-methylbut-3-enoxy)phosphoryl] butyl 3-methylbut-3-enyl phosphate
PubChem CID14086651
Molecular FormulaC18H36O7P2
Molecular Weight426.43 g/mol
Exact Mass426.19
IUPAC Name[butoxy(3-methylbut-3-enoxy)phosphoryl] butyl 3-methylbut-3-enyl phosphate
SMILESC=C(C)CCOP(=O)(OCCCC)OP(=O)(OCCCC)OCCC(=C)C
InChIInChI=1S/C18H36O7P2/c1-7-9-13-21-26(19,23-15-11-17(3)4)25-27(20,22-14-10-8-2)24-16-12-18(5)6/h3,5,7-16H2,1-2,4,6H3
InChIKeyMFKWVPVKCFTCLN-UHFFFAOYSA-N
XLogP6.82
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Isopentenyl diphosphate
CID 1195
3-Methylbut-3-enyl pyrophosphate
CID 15983957
3-Methylbut-3-en-1-yl phosphate
CID 44123422
[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
[3-Methylbut-3-enoxy(2-methylpropoxy)phosphoryl] 3-methylbut-3-enyl 2-methylpropyl phosphate
CID 14086652
[3-Methylbut-3-enoxy(propan-2-yloxy)phosphoryl] 3-methylbut-3-enyl propan-2-yl phosphate
CID 14086654
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
Dimethyl 3-methylbut-3-en-1-yl phosphate
CID 14759800

Frequently Asked Questions

What is the IUPAC name of [butoxy(3-methylbut-3-enoxy)phosphoryl] butyl 3-methylbut-3-enyl phosphate?
The IUPAC name of [butoxy(3-methylbut-3-enoxy)phosphoryl] butyl 3-methylbut-3-enyl phosphate (CID 14086651) is [butoxy(3-methylbut-3-enoxy)phosphoryl] butyl 3-methylbut-3-enyl phosphate.
What is the SMILES notation for [butoxy(3-methylbut-3-enoxy)phosphoryl] butyl 3-methylbut-3-enyl phosphate?
The canonical SMILES for [butoxy(3-methylbut-3-enoxy)phosphoryl] butyl 3-methylbut-3-enyl phosphate is C=C(C)CCOP(=O)(OCCCC)OP(=O)(OCCCC)OCCC(=C)C.
What is the InChIKey of [butoxy(3-methylbut-3-enoxy)phosphoryl] butyl 3-methylbut-3-enyl phosphate?
The InChIKey is MFKWVPVKCFTCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O7P2/c1-7-9-13-21-26(19,23-15-11-17(3)4)25-27(20,22-14-10-8-2)24-16-12-18(5)6/h3,5,7-16H2,1-2,4,6H3.
What are the key properties of [butoxy(3-methylbut-3-enoxy)phosphoryl] butyl 3-methylbut-3-enyl phosphate?
[butoxy(3-methylbut-3-enoxy)phosphoryl] butyl 3-methylbut-3-enyl phosphate has a molecular weight of 426.43 g/mol, XLogP of 6.82, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [butoxy(3-methylbut-3-enoxy)phosphoryl] butyl 3-methylbut-3-enyl phosphate is sourced from PubChem (CID 14086651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).