[4,5-dimethyl-2-(2-propan-2-yloxyethyl)oxolan-3-yl] propan-2-yl phosphate

C14H28O6P- — CID 21028172

IUPAC[4,5-dimethyl-2-(2-propan-2-yloxyethyl)oxolan-3-yl] propan-2-yl phosphate
SMILESCC(C)OCCC1OC(C)C(C)C1OP(=O)([O-])OC(C)C
InChIInChI=1S/C14H29O6P/c1-9(2)17-8-7-13-14(11(5)12(6)18-13)20-21(15,16)19-10(3)4/h9-14H,7-8H2,1-6H3,(H,15,16)/p-1
InChIKeyRQCOJOQHYISJSC-UHFFFAOYSA-M
MW323.35 g/mol
LogP2.50
Rot. Bonds8

About [4,5-dimethyl-2-(2-propan-2-yloxyethyl)oxolan-3-yl] propan-2-yl phosphate

[4,5-dimethyl-2-(2-propan-2-yloxyethyl)oxolan-3-yl] propan-2-yl phosphate (PubChem CID 21028172) has the molecular formula C14H28O6P- and a molecular weight of 323.35 g/mol. Its IUPAC name is [4,5-dimethyl-2-(2-propan-2-yloxyethyl)oxolan-3-yl] propan-2-yl phosphate.

Molecular Properties

Compound Name[4,5-dimethyl-2-(2-propan-2-yloxyethyl)oxolan-3-yl] propan-2-yl phosphate
PubChem CID21028172
Molecular FormulaC14H28O6P-
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name[4,5-dimethyl-2-(2-propan-2-yloxyethyl)oxolan-3-yl] propan-2-yl phosphate
SMILESCC(C)OCCC1OC(C)C(C)C1OP(=O)([O-])OC(C)C
InChIInChI=1S/C14H29O6P/c1-9(2)17-8-7-13-14(11(5)12(6)18-13)20-21(15,16)19-10(3)4/h9-14H,7-8H2,1-6H3,(H,15,16)/p-1
InChIKeyRQCOJOQHYISJSC-UHFFFAOYSA-M
XLogP2.50
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

copper bis(dipropan-2-yl phosphate)
CID 159825108
[(2R,3R,5S)-3-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dimethyloxolan-2-yl]methyl [(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] phosphate
CID 59154052
CID 155766350
CID 155766350
[(2R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2S,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate
CID 59905543
[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2S,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate
CID 59991690
2-[2-(2-hydroxyethoxy)ethoxy]ethyl [(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] phosphate
CID 59148897
[(2R,4R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methyl phosphate;tungsten
CID 59991686
(4-hydroxycyclohexyl) [(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] phosphate
CID 59148899
(2R,4S)-4-methyl-2-(2-propan-2-yloxyethyl)-1,3-dioxolane
CID 13183691
[(2R,5S)-4-amino-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2S)-2-methyl-4-propan-2-yloxy-3,4-dihydro-2H-furan-5-id-5-yl]methyl phosphate;tungsten
CID 59905723
CID 158346481
CID 158346481
[(2R,4S,5R)-2-(hydroxymethyl)-4-methyl-5-(2,3,4-trihydroxy-5-methoxypentoxy)oxolan-3-yl]oxy-methylphosphinate
CID 147813320

Frequently Asked Questions

What is the IUPAC name of [4,5-dimethyl-2-(2-propan-2-yloxyethyl)oxolan-3-yl] propan-2-yl phosphate?
The IUPAC name of [4,5-dimethyl-2-(2-propan-2-yloxyethyl)oxolan-3-yl] propan-2-yl phosphate (CID 21028172) is [4,5-dimethyl-2-(2-propan-2-yloxyethyl)oxolan-3-yl] propan-2-yl phosphate.
What is the SMILES notation for [4,5-dimethyl-2-(2-propan-2-yloxyethyl)oxolan-3-yl] propan-2-yl phosphate?
The canonical SMILES for [4,5-dimethyl-2-(2-propan-2-yloxyethyl)oxolan-3-yl] propan-2-yl phosphate is CC(C)OCCC1OC(C)C(C)C1OP(=O)([O-])OC(C)C.
What is the InChIKey of [4,5-dimethyl-2-(2-propan-2-yloxyethyl)oxolan-3-yl] propan-2-yl phosphate?
The InChIKey is RQCOJOQHYISJSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H29O6P/c1-9(2)17-8-7-13-14(11(5)12(6)18-13)20-21(15,16)19-10(3)4/h9-14H,7-8H2,1-6H3,(H,15,16)/p-1.
What are the key properties of [4,5-dimethyl-2-(2-propan-2-yloxyethyl)oxolan-3-yl] propan-2-yl phosphate?
[4,5-dimethyl-2-(2-propan-2-yloxyethyl)oxolan-3-yl] propan-2-yl phosphate has a molecular weight of 323.35 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dimethyl-2-(2-propan-2-yloxyethyl)oxolan-3-yl] propan-2-yl phosphate is sourced from PubChem (CID 21028172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).