(4-methoxy-3-methylbutyl) propan-2-yl hydrogen phosphate

C9H21O5P — CID 129147562

IUPAC(4-methoxy-3-methylbutyl) propan-2-yl hydrogen phosphate
SMILESCOCC(C)CCOP(=O)(O)OC(C)C
InChIInChI=1S/C9H21O5P/c1-8(2)14-15(10,11)13-6-5-9(3)7-12-4/h8-9H,5-7H2,1-4H3,(H,10,11)
InChIKeyIYFBKWPTXGFWFW-UHFFFAOYSA-N
MW240.24 g/mol
LogP2.20
Rot. Bonds8

About (4-methoxy-3-methylbutyl) propan-2-yl hydrogen phosphate

(4-methoxy-3-methylbutyl) propan-2-yl hydrogen phosphate (PubChem CID 129147562) has the molecular formula C9H21O5P and a molecular weight of 240.24 g/mol. Its IUPAC name is (4-methoxy-3-methylbutyl) propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name(4-methoxy-3-methylbutyl) propan-2-yl hydrogen phosphate
PubChem CID129147562
Molecular FormulaC9H21O5P
Molecular Weight240.24 g/mol
Exact Mass240.11
IUPAC Name(4-methoxy-3-methylbutyl) propan-2-yl hydrogen phosphate
SMILESCOCC(C)CCOP(=O)(O)OC(C)C
InChIInChI=1S/C9H21O5P/c1-8(2)14-15(10,11)13-6-5-9(3)7-12-4/h8-9H,5-7H2,1-4H3,(H,10,11)
InChIKeyIYFBKWPTXGFWFW-UHFFFAOYSA-N
XLogP2.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxy-3-methylbutyl) dimethyl phosphate
CID 134463907
propan-2-yl 9-propan-2-yloxynonyl hydrogen phosphate
CID 90328876
propan-2-yl 2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl hydrogen phosphate
CID 168833294
6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate
CID 153443822
2-[hydroxy(propan-2-yloxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium
CID 155766204
azane;2,3-dibromopropyl propan-2-yl hydrogen phosphate
CID 173449510
propan-2-yl 2,2,2-trifluoroethyl hydrogen phosphate
CID 10059393
(1S)-1-di(propan-2-yloxy)phosphoryl-2-methoxyethanol
CID 125471706
2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 14856205
hexadecoxy-dihydroxy-[6-[hydroxy(propan-2-yloxy)phosphoryl]oxyhexoxy]phosphanium
CID 153443823
2-[2-(2-methylpropanoylamino)ethoxy]ethyl propan-2-yl hydrogen phosphate
CID 176600894
(3S)-4-methoxy-3-methylbutan-1-ol
CID 87593216

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-methylbutyl) propan-2-yl hydrogen phosphate?
The IUPAC name of (4-methoxy-3-methylbutyl) propan-2-yl hydrogen phosphate (CID 129147562) is (4-methoxy-3-methylbutyl) propan-2-yl hydrogen phosphate.
What is the SMILES notation for (4-methoxy-3-methylbutyl) propan-2-yl hydrogen phosphate?
The canonical SMILES for (4-methoxy-3-methylbutyl) propan-2-yl hydrogen phosphate is COCC(C)CCOP(=O)(O)OC(C)C.
What is the InChIKey of (4-methoxy-3-methylbutyl) propan-2-yl hydrogen phosphate?
The InChIKey is IYFBKWPTXGFWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O5P/c1-8(2)14-15(10,11)13-6-5-9(3)7-12-4/h8-9H,5-7H2,1-4H3,(H,10,11).
What are the key properties of (4-methoxy-3-methylbutyl) propan-2-yl hydrogen phosphate?
(4-methoxy-3-methylbutyl) propan-2-yl hydrogen phosphate has a molecular weight of 240.24 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-methylbutyl) propan-2-yl hydrogen phosphate is sourced from PubChem (CID 129147562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).