(2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid

C14H28O2 — CID 56628753

IUPAC(2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid
SMILESCC(C)C[C@@H](C)[C@H](C)C[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H28O2/c1-9(2)7-11(5)12(6)8-13(10(3)4)14(15)16/h9-13H,7-8H2,1-6H3,(H,15,16)/t11-,12-,13+/m1/s1
InChIKeyKMHPLKSTSWWREY-UPJWGTAASA-N
MW228.38 g/mol
LogP4.05
Rot. Bonds7

About (2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid

(2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid (PubChem CID 56628753) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is (2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid.

Molecular Properties

Compound Name(2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid
PubChem CID56628753
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name(2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid
SMILESCC(C)C[C@@H](C)[C@H](C)C[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H28O2/c1-9(2)7-11(5)12(6)8-13(10(3)4)14(15)16/h9-13H,7-8H2,1-6H3,(H,15,16)/t11-,12-,13+/m1/s1
InChIKeyKMHPLKSTSWWREY-UPJWGTAASA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-amino-3,5-dimethylhexanoic acid
CID 130519483
6-methyl-4-oxo-2-propan-2-ylheptanoic acid
CID 76763066
(2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid
CID 15070778
2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid
CID 159773219
4-phenyl-2-propan-2-ylpentanoic acid
CID 67132291
(2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid
CID 124634079
2-(methylaminomethyl)-3-(2-methylpropyl)butanedioic acid
CID 22627126
alumane;4-methyl-2-(2-methylpropyl)pentanoic acid
CID 173457515
2,2,4,6-tetramethylheptan-3-ol
CID 89214446
2,7-dimethyl-5-propan-2-yloctan-4-one
CID 140579631
ethane;2-propan-2-ylpentanoic acid
CID 175540570
4-methyl-2-propan-2-yltetradecanoic acid
CID 23394746

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid?
The IUPAC name of (2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid (CID 56628753) is (2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid.
What is the SMILES notation for (2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid?
The canonical SMILES for (2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid is CC(C)C[C@@H](C)[C@H](C)C[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid?
The InChIKey is KMHPLKSTSWWREY-UPJWGTAASA-N. The full InChI is InChI=1S/C14H28O2/c1-9(2)7-11(5)12(6)8-13(10(3)4)14(15)16/h9-13H,7-8H2,1-6H3,(H,15,16)/t11-,12-,13+/m1/s1.
What are the key properties of (2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid?
(2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid has a molecular weight of 228.38 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid is sourced from PubChem (CID 56628753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).