2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate

C12H25O5P — CID 123158747

IUPAC2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OCCOP(O)O)C(C)C
InChIInChI=1S/C12H25O5P/c1-9(2)8-12(5,10(3)4)11(13)16-6-7-17-18(14)15/h9-10,14-15H,6-8H2,1-5H3
InChIKeyQRYNYEPSRPTPOC-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.47
Rot. Bonds8

About 2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate

2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 123158747) has the molecular formula C12H25O5P and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID123158747
Molecular FormulaC12H25O5P
Molecular Weight280.30 g/mol
Exact Mass280.14
IUPAC Name2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OCCOP(O)O)C(C)C
InChIInChI=1S/C12H25O5P/c1-9(2)8-12(5,10(3)4)11(13)16-6-7-17-18(14)15/h9-10,14-15H,6-8H2,1-5H3
InChIKeyQRYNYEPSRPTPOC-UHFFFAOYSA-N
XLogP2.47
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88569261
2-(dipropylamino)ethyl 2,4-dimethyl-2-propan-2-ylpentanoate;ethane
CID 142590810
2-[ethyl(propyl)amino]ethyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 118568248
2,3-dimethylbutan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 90329075
(2-hydroxy-4-methylpentyl) 2,4-dimethyl-2-propan-2-ylpentanoate
CID 167328919
2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 163802492
2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 140898597
2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88580459
(2S)-2,4-dimethyl-2-propan-2-ylpentanamide
CID 89006805
CID 89383756
CID 89383756
8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125867
6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125949

Frequently Asked Questions

What is the IUPAC name of 2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of 2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate (CID 123158747) is 2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for 2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate is CC(C)CC(C)(C(=O)OCCOP(O)O)C(C)C.
What is the InChIKey of 2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is QRYNYEPSRPTPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O5P/c1-9(2)8-12(5,10(3)4)11(13)16-6-7-17-18(14)15/h9-10,14-15H,6-8H2,1-5H3.
What are the key properties of 2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate?
2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 280.30 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123158747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).