methane;(2R)-2-propylhexanoic acid;3-propylhexanoic acid

C19H40O4 — CID 162150984

IUPACmethane;(2R)-2-propylhexanoic acid;3-propylhexanoic acid
SMILESC.CCCC(CCC)CC(=O)O.CCCC[C@@H](CCC)C(=O)O
InChIInChI=1S/2C9H18O2.CH4/c1-3-5-8(6-4-2)7-9(10)11;1-3-5-7-8(6-4-2)9(10)11;/h2*8H,3-7H2,1-2H3,(H,10,11);1H4/t;8-;/m.1./s1
InChIKeyZLEZIHDYQBXDQO-RORZRARGSA-N
MW332.53 g/mol
LogP5.99
Rot. Bonds12

About methane;(2R)-2-propylhexanoic acid;3-propylhexanoic acid

methane;(2R)-2-propylhexanoic acid;3-propylhexanoic acid (PubChem CID 162150984) has the molecular formula C19H40O4 and a molecular weight of 332.53 g/mol. Its IUPAC name is methane;(2R)-2-propylhexanoic acid;3-propylhexanoic acid.

Molecular Properties

Compound Namemethane;(2R)-2-propylhexanoic acid;3-propylhexanoic acid
PubChem CID162150984
Molecular FormulaC19H40O4
Molecular Weight332.53 g/mol
Exact Mass332.29
IUPAC Namemethane;(2R)-2-propylhexanoic acid;3-propylhexanoic acid
SMILESC.CCCC(CCC)CC(=O)O.CCCC[C@@H](CCC)C(=O)O
InChIInChI=1S/2C9H18O2.CH4/c1-3-5-8(6-4-2)7-9(10)11;1-3-5-7-8(6-4-2)9(10)11;/h2*8H,3-7H2,1-2H3,(H,10,11);1H4/t;8-;/m.1./s1
InChIKeyZLEZIHDYQBXDQO-RORZRARGSA-N
XLogP5.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

phosphane;2-propylhexanoic acid
CID 87429538
λ2-stannane;2-propylhexanoic acid
CID 174232814
CID 87702087
CID 87702087
2-propylhexadecanoic acid
CID 10040360
2-propylheptadecanoic acid
CID 22251985
azane;2,7-dibutyloctanedioic acid
CID 174821009
(2S)-2-propylbutanedioic acid
CID 12648185
(2S)-2-butyldecanoic acid
CID 98176194
(2R)-2-dodecylbutanedioic acid
CID 98461760
2-hexadecylbutanedioic acid;octadecane
CID 174480572
2,8-bis(6-methylheptyl)decanedioic acid
CID 57162444
2-ethyl-6-propylheptanedioic acid
CID 154140899

Frequently Asked Questions

What is the IUPAC name of methane;(2R)-2-propylhexanoic acid;3-propylhexanoic acid?
The IUPAC name of methane;(2R)-2-propylhexanoic acid;3-propylhexanoic acid (CID 162150984) is methane;(2R)-2-propylhexanoic acid;3-propylhexanoic acid.
What is the SMILES notation for methane;(2R)-2-propylhexanoic acid;3-propylhexanoic acid?
The canonical SMILES for methane;(2R)-2-propylhexanoic acid;3-propylhexanoic acid is C.CCCC(CCC)CC(=O)O.CCCC[C@@H](CCC)C(=O)O.
What is the InChIKey of methane;(2R)-2-propylhexanoic acid;3-propylhexanoic acid?
The InChIKey is ZLEZIHDYQBXDQO-RORZRARGSA-N. The full InChI is InChI=1S/2C9H18O2.CH4/c1-3-5-8(6-4-2)7-9(10)11;1-3-5-7-8(6-4-2)9(10)11;/h2*8H,3-7H2,1-2H3,(H,10,11);1H4/t;8-;/m.1./s1.
What are the key properties of methane;(2R)-2-propylhexanoic acid;3-propylhexanoic acid?
methane;(2R)-2-propylhexanoic acid;3-propylhexanoic acid has a molecular weight of 332.53 g/mol, XLogP of 5.99, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(2R)-2-propylhexanoic acid;3-propylhexanoic acid is sourced from PubChem (CID 162150984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).