(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid

C14H20O3 — CID 11459012

IUPAC(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
SMILESC[C@H](COCc1ccccc1)C[C@H](C)C(=O)O
InChIInChI=1S/C14H20O3/c1-11(8-12(2)14(15)16)9-17-10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,15,16)/t11-,12-/m0/s1
InChIKeyXNKFJQKFSQHVLB-RYUDHWBXSA-N
MW236.31 g/mol
LogP2.95
Rot. Bonds7

About (2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid

(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid (PubChem CID 11459012) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
PubChem CID11459012
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
SMILESC[C@H](COCc1ccccc1)C[C@H](C)C(=O)O
InChIInChI=1S/C14H20O3/c1-11(8-12(2)14(15)16)9-17-10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,15,16)/t11-,12-/m0/s1
InChIKeyXNKFJQKFSQHVLB-RYUDHWBXSA-N
XLogP2.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 11415120
(2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol
CID 134854729
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
[(2R)-3-iodo-2-methylpropoxy]methylbenzene
CID 10334380
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
(2R)-2-methyl-1-phenyl-3-phenylmethoxypropan-1-one
CID 12630921
2-(aminomethyl)-5-methyl-6-phenylmethoxyhexanoic acid
CID 139389936
(E)-4-ethyl-2,6-dimethyl-7-phenylmethoxyhept-2-enoic acid
CID 138533862
2,4-dimethyl-6-phenylhexanoic acid
CID 174481116
2-anilino-3-phenylmethoxypropanoic acid
CID 154530203
(2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal
CID 11139553
[(2S)-3-hydroxy-2-methylpropyl] (2R)-2-methyl-3-phenylmethoxypropanoate
CID 10264907

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid?
The IUPAC name of (2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid (CID 11459012) is (2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid.
What is the SMILES notation for (2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid?
The canonical SMILES for (2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid is C[C@H](COCc1ccccc1)C[C@H](C)C(=O)O.
What is the InChIKey of (2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid?
The InChIKey is XNKFJQKFSQHVLB-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20O3/c1-11(8-12(2)14(15)16)9-17-10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,15,16)/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid?
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 11459012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).