3,3-diethylpentan-2-one;3-ethyl-3-methylpentan-2-one;4-hydroxy-3,3-bis(hydroxymethyl)butan-2-one;bis(1-hydroxypropan-2-one);methane

C45H122O10 — CID 159422491

IUPAC3,3-diethylpentan-2-one;3-ethyl-3-methylpentan-2-one;4-hydroxy-3,3-bis(hydroxymethyl)butan-2-one;bis(1-hydroxypropan-2-one);methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(=O)C(CO)(CO)CO.CC(=O)CO.CC(=O)CO.CCC(C)(CC)C(C)=O.CCC(CC)(CC)C(C)=O
InChIInChI=1S/C9H18O.C8H16O.C6H12O4.2C3H6O2.16CH4/c1-5-9(6-2,7-3)8(4)10;1-5-8(4,6-2)7(3)9;1-5(10)6(2-7,3-8)4-9;2*1-3(5)2-4;;;;;;;;;;;;;;;;/h5-7H2,1-4H3;5-6H2,1-4H3;7-9H,2-4H2,1H3;2*4H,2H2,1H3;16*1H4
InChIKeyLPXZWJRXJZVMSC-UHFFFAOYSA-N
MW823.46 g/mol
LogP13.05
Rot. Bonds13

About 3,3-diethylpentan-2-one;3-ethyl-3-methylpentan-2-one;4-hydroxy-3,3-bis(hydroxymethyl)butan-2-one;bis(1-hydroxypropan-2-one);methane

3,3-diethylpentan-2-one;3-ethyl-3-methylpentan-2-one;4-hydroxy-3,3-bis(hydroxymethyl)butan-2-one;bis(1-hydroxypropan-2-one);methane (PubChem CID 159422491) has the molecular formula C45H122O10 and a molecular weight of 823.46 g/mol. Its IUPAC name is 3,3-diethylpentan-2-one;3-ethyl-3-methylpentan-2-one;4-hydroxy-3,3-bis(hydroxymethyl)butan-2-one;bis(1-hydroxypropan-2-one);methane.

Molecular Properties

Compound Name3,3-diethylpentan-2-one;3-ethyl-3-methylpentan-2-one;4-hydroxy-3,3-bis(hydroxymethyl)butan-2-one;bis(1-hydroxypropan-2-one);methane
PubChem CID159422491
Molecular FormulaC45H122O10
Molecular Weight823.46 g/mol
Exact Mass822.90
IUPAC Name3,3-diethylpentan-2-one;3-ethyl-3-methylpentan-2-one;4-hydroxy-3,3-bis(hydroxymethyl)butan-2-one;bis(1-hydroxypropan-2-one);methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(=O)C(CO)(CO)CO.CC(=O)CO.CC(=O)CO.CCC(C)(CC)C(C)=O.CCC(CC)(CC)C(C)=O
InChIInChI=1S/C9H18O.C8H16O.C6H12O4.2C3H6O2.16CH4/c1-5-9(6-2,7-3)8(4)10;1-5-8(4,6-2)7(3)9;1-5(10)6(2-7,3-8)4-9;2*1-3(5)2-4;;;;;;;;;;;;;;;;/h5-7H2,1-4H3;5-6H2,1-4H3;7-9H,2-4H2,1H3;2*4H,2H2,1H3;16*1H4
InChIKeyLPXZWJRXJZVMSC-UHFFFAOYSA-N
XLogP13.05
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.46
LogP ≤ 513.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3,3-diethylpentan-2-one;3-ethyl-3-methylpentan-2-one;4-hydroxy-3,3-bis(hydroxymethyl)butan-2-one;bis(1-hydroxypropan-2-one);methane with MolForge

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Related Compounds

(3R)-3-ethyl-3,6-dimethylhept-5-en-2-one
CID 118389184
1-hydroxypropan-2-one;methane
CID 159772503
5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione
CID 130177463
4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride
CID 23391468
2,2-bis(hydroxymethyl)butanethioic S-acid
CID 139830400
(2S)-2-(hydroxymethyl)-2-methylbutanoic acid
CID 124539750
3-ethyl-3-methylhex-5-yn-2-one
CID 130028478
3-methyl-3-(trimethylsilylmethyl)pentan-2-one
CID 58820876
1-hydroxypropan-2-one;octahydrate
CID 173282716
CID 174537028
CID 174537028
1-hydroxypropan-2-one;hexahydrate
CID 173077690
acetaldehyde;1-hydroxypropan-2-one
CID 159001588

Frequently Asked Questions

What is the IUPAC name of 3,3-diethylpentan-2-one;3-ethyl-3-methylpentan-2-one;4-hydroxy-3,3-bis(hydroxymethyl)butan-2-one;bis(1-hydroxypropan-2-one);methane?
The IUPAC name of 3,3-diethylpentan-2-one;3-ethyl-3-methylpentan-2-one;4-hydroxy-3,3-bis(hydroxymethyl)butan-2-one;bis(1-hydroxypropan-2-one);methane (CID 159422491) is 3,3-diethylpentan-2-one;3-ethyl-3-methylpentan-2-one;4-hydroxy-3,3-bis(hydroxymethyl)butan-2-one;bis(1-hydroxypropan-2-one);methane.
What is the SMILES notation for 3,3-diethylpentan-2-one;3-ethyl-3-methylpentan-2-one;4-hydroxy-3,3-bis(hydroxymethyl)butan-2-one;bis(1-hydroxypropan-2-one);methane?
The canonical SMILES for 3,3-diethylpentan-2-one;3-ethyl-3-methylpentan-2-one;4-hydroxy-3,3-bis(hydroxymethyl)butan-2-one;bis(1-hydroxypropan-2-one);methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(=O)C(CO)(CO)CO.CC(=O)CO.CC(=O)CO.CCC(C)(CC)C(C)=O.CCC(CC)(CC)C(C)=O.
What is the InChIKey of 3,3-diethylpentan-2-one;3-ethyl-3-methylpentan-2-one;4-hydroxy-3,3-bis(hydroxymethyl)butan-2-one;bis(1-hydroxypropan-2-one);methane?
The InChIKey is LPXZWJRXJZVMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C8H16O.C6H12O4.2C3H6O2.16CH4/c1-5-9(6-2,7-3)8(4)10;1-5-8(4,6-2)7(3)9;1-5(10)6(2-7,3-8)4-9;2*1-3(5)2-4;;;;;;;;;;;;;;;;/h5-7H2,1-4H3;5-6H2,1-4H3;7-9H,2-4H2,1H3;2*4H,2H2,1H3;16*1H4.
What are the key properties of 3,3-diethylpentan-2-one;3-ethyl-3-methylpentan-2-one;4-hydroxy-3,3-bis(hydroxymethyl)butan-2-one;bis(1-hydroxypropan-2-one);methane?
3,3-diethylpentan-2-one;3-ethyl-3-methylpentan-2-one;4-hydroxy-3,3-bis(hydroxymethyl)butan-2-one;bis(1-hydroxypropan-2-one);methane has a molecular weight of 823.46 g/mol, XLogP of 13.05, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethylpentan-2-one;3-ethyl-3-methylpentan-2-one;4-hydroxy-3,3-bis(hydroxymethyl)butan-2-one;bis(1-hydroxypropan-2-one);methane is sourced from PubChem (CID 159422491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).