ethane;3-methylbutan-2-one;1-[(4R)-2,5,5-trimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]heptane-1,5-dione

C22H45O6P — CID 145328454

IUPACethane;3-methylbutan-2-one;1-[(4R)-2,5,5-trimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]heptane-1,5-dione
SMILESCC.CC.CC(=O)C(C)C.CCC(=O)CCCC(=O)[C@@H]1OP(C)(=O)OCC1(C)C
InChIInChI=1S/C13H23O5P.C5H10O.2C2H6/c1-5-10(14)7-6-8-11(15)12-13(2,3)9-17-19(4,16)18-12;1-4(2)5(3)6;2*1-2/h12H,5-9H2,1-4H3;4H,1-3H3;2*1-2H3/t12-,19?;;;/m0.../s1
InChIKeyUKANRYKBKROYDC-BWHNNMBZSA-N
MW436.57 g/mol
LogP6.25
Rot. Bonds7

About ethane;3-methylbutan-2-one;1-[(4R)-2,5,5-trimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]heptane-1,5-dione

ethane;3-methylbutan-2-one;1-[(4R)-2,5,5-trimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]heptane-1,5-dione (PubChem CID 145328454) has the molecular formula C22H45O6P and a molecular weight of 436.57 g/mol. Its IUPAC name is ethane;3-methylbutan-2-one;1-[(4R)-2,5,5-trimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]heptane-1,5-dione.

Molecular Properties

Compound Nameethane;3-methylbutan-2-one;1-[(4R)-2,5,5-trimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]heptane-1,5-dione
PubChem CID145328454
Molecular FormulaC22H45O6P
Molecular Weight436.57 g/mol
Exact Mass436.30
IUPAC Nameethane;3-methylbutan-2-one;1-[(4R)-2,5,5-trimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]heptane-1,5-dione
SMILESCC.CC.CC(=O)C(C)C.CCC(=O)CCCC(=O)[C@@H]1OP(C)(=O)OCC1(C)C
InChIInChI=1S/C13H23O5P.C5H10O.2C2H6/c1-5-10(14)7-6-8-11(15)12-13(2,3)9-17-19(4,16)18-12;1-4(2)5(3)6;2*1-2/h12H,5-9H2,1-4H3;4H,1-3H3;2*1-2H3/t12-,19?;;;/m0.../s1
InChIKeyUKANRYKBKROYDC-BWHNNMBZSA-N
XLogP6.25
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;3-methylbutan-2-one;1-[(4R)-2,5,5-trimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]heptane-1,5-dione with MolForge

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Launch Full Analysis

Related Compounds

2-[[(4R)-4-(8-acetylsulfanyl-5-oxooctanoyl)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl acetate
CID 146866821
heptadecane-3,7,11,15-tetrone
CID 160942813
8,9-dimethyldec-8-en-3-one
CID 141270649
2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid
CID 137360517
methane;undecane-3,9-dione
CID 158816586
ethane;7-methyloctan-3-one
CID 142816942
1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one
CID 23002195
9-sulfanylundecan-3-one
CID 91415833
pentadecane-2,13-dione
CID 58143587
octane-2,6-dione;oxolane
CID 174943370
pentadecane-2,7,13-trione
CID 154620463
(E)-undec-9-en-3-one
CID 22074109

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylbutan-2-one;1-[(4R)-2,5,5-trimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]heptane-1,5-dione?
The IUPAC name of ethane;3-methylbutan-2-one;1-[(4R)-2,5,5-trimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]heptane-1,5-dione (CID 145328454) is ethane;3-methylbutan-2-one;1-[(4R)-2,5,5-trimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]heptane-1,5-dione.
What is the SMILES notation for ethane;3-methylbutan-2-one;1-[(4R)-2,5,5-trimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]heptane-1,5-dione?
The canonical SMILES for ethane;3-methylbutan-2-one;1-[(4R)-2,5,5-trimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]heptane-1,5-dione is CC.CC.CC(=O)C(C)C.CCC(=O)CCCC(=O)[C@@H]1OP(C)(=O)OCC1(C)C.
What is the InChIKey of ethane;3-methylbutan-2-one;1-[(4R)-2,5,5-trimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]heptane-1,5-dione?
The InChIKey is UKANRYKBKROYDC-BWHNNMBZSA-N. The full InChI is InChI=1S/C13H23O5P.C5H10O.2C2H6/c1-5-10(14)7-6-8-11(15)12-13(2,3)9-17-19(4,16)18-12;1-4(2)5(3)6;2*1-2/h12H,5-9H2,1-4H3;4H,1-3H3;2*1-2H3/t12-,19?;;;/m0.../s1.
What are the key properties of ethane;3-methylbutan-2-one;1-[(4R)-2,5,5-trimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]heptane-1,5-dione?
ethane;3-methylbutan-2-one;1-[(4R)-2,5,5-trimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]heptane-1,5-dione has a molecular weight of 436.57 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylbutan-2-one;1-[(4R)-2,5,5-trimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]heptane-1,5-dione is sourced from PubChem (CID 145328454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).