methane;bis((3R)-3-methylpentanoic acid);(3R)-3-propanoyloxypentanoic acid

C24H54O8 — CID 158318651

IUPACmethane;bis((3R)-3-methylpentanoic acid);(3R)-3-propanoyloxypentanoic acid
SMILESC.C.C.C.CCC(=O)O[C@H](CC)CC(=O)O.CC[C@@H](C)CC(=O)O.CC[C@@H](C)CC(=O)O
InChIInChI=1S/C8H14O4.2C6H12O2.4CH4/c1-3-6(5-7(9)10)12-8(11)4-2;2*1-3-5(2)4-6(7)8;;;;/h6H,3-5H2,1-2H3,(H,9,10);2*5H,3-4H2,1-2H3,(H,7,8);4*1H4/t6-;2*5-;;;;/m111..../s1
InChIKeyGOOOGHWIOFCHQK-DDPZCFFFSA-N
MW470.69 g/mol
LogP6.75
Rot. Bonds11

About methane;bis((3R)-3-methylpentanoic acid);(3R)-3-propanoyloxypentanoic acid

methane;bis((3R)-3-methylpentanoic acid);(3R)-3-propanoyloxypentanoic acid (PubChem CID 158318651) has the molecular formula C24H54O8 and a molecular weight of 470.69 g/mol. Its IUPAC name is methane;bis((3R)-3-methylpentanoic acid);(3R)-3-propanoyloxypentanoic acid.

Molecular Properties

Compound Namemethane;bis((3R)-3-methylpentanoic acid);(3R)-3-propanoyloxypentanoic acid
PubChem CID158318651
Molecular FormulaC24H54O8
Molecular Weight470.69 g/mol
Exact Mass470.38
IUPAC Namemethane;bis((3R)-3-methylpentanoic acid);(3R)-3-propanoyloxypentanoic acid
SMILESC.C.C.C.CCC(=O)O[C@H](CC)CC(=O)O.CC[C@@H](C)CC(=O)O.CC[C@@H](C)CC(=O)O
InChIInChI=1S/C8H14O4.2C6H12O2.4CH4/c1-3-6(5-7(9)10)12-8(11)4-2;2*1-3-5(2)4-6(7)8;;;;/h6H,3-5H2,1-2H3,(H,9,10);2*5H,3-4H2,1-2H3,(H,7,8);4*1H4/t6-;2*5-;;;;/m111..../s1
InChIKeyGOOOGHWIOFCHQK-DDPZCFFFSA-N
XLogP6.75
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetyloxypentanoic acid
CID 22152680
3-octadecanoyloxypentanoic acid
CID 138205096
3-heptacosanoyloxypentanoic acid
CID 138218123
tert-butyl 3-propanoyloxypentanoate
CID 19889267
5-propanoyloxyheptanoic acid
CID 122451492
5-(1,3-dihydroxypropan-2-yloxy)-3-methyl-5-oxopentanoic acid
CID 175567598
(3S,5R)-5-methyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid
CID 87295166
[(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium
CID 174950971
(3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid
CID 170989002
[3-carboxy-2-(11-methyltridecanoyloxy)propyl]-trimethylazanium
CID 156961011
[3-carboxy-2-(22-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961353
3-propanoyloxybutan-2-yl propanoate
CID 14494224

Frequently Asked Questions

What is the IUPAC name of methane;bis((3R)-3-methylpentanoic acid);(3R)-3-propanoyloxypentanoic acid?
The IUPAC name of methane;bis((3R)-3-methylpentanoic acid);(3R)-3-propanoyloxypentanoic acid (CID 158318651) is methane;bis((3R)-3-methylpentanoic acid);(3R)-3-propanoyloxypentanoic acid.
What is the SMILES notation for methane;bis((3R)-3-methylpentanoic acid);(3R)-3-propanoyloxypentanoic acid?
The canonical SMILES for methane;bis((3R)-3-methylpentanoic acid);(3R)-3-propanoyloxypentanoic acid is C.C.C.C.CCC(=O)O[C@H](CC)CC(=O)O.CC[C@@H](C)CC(=O)O.CC[C@@H](C)CC(=O)O.
What is the InChIKey of methane;bis((3R)-3-methylpentanoic acid);(3R)-3-propanoyloxypentanoic acid?
The InChIKey is GOOOGHWIOFCHQK-DDPZCFFFSA-N. The full InChI is InChI=1S/C8H14O4.2C6H12O2.4CH4/c1-3-6(5-7(9)10)12-8(11)4-2;2*1-3-5(2)4-6(7)8;;;;/h6H,3-5H2,1-2H3,(H,9,10);2*5H,3-4H2,1-2H3,(H,7,8);4*1H4/t6-;2*5-;;;;/m111..../s1.
What are the key properties of methane;bis((3R)-3-methylpentanoic acid);(3R)-3-propanoyloxypentanoic acid?
methane;bis((3R)-3-methylpentanoic acid);(3R)-3-propanoyloxypentanoic acid has a molecular weight of 470.69 g/mol, XLogP of 6.75, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis((3R)-3-methylpentanoic acid);(3R)-3-propanoyloxypentanoic acid is sourced from PubChem (CID 158318651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).