5-methyl-5-phenylhexane-1,2,3,4-tetracarboxylic acid

C17H20O8 — CID 21315531

IUPAC5-methyl-5-phenylhexane-1,2,3,4-tetracarboxylic acid
SMILESCC(C)(c1ccccc1)C(C(=O)O)C(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C17H20O8/c1-17(2,9-6-4-3-5-7-9)13(16(24)25)12(15(22)23)10(14(20)21)8-11(18)19/h3-7,10,12-13H,8H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyVGLLKSKULHKJHT-UHFFFAOYSA-N
MW352.34 g/mol
LogP1.54
Rot. Bonds9

About 5-methyl-5-phenylhexane-1,2,3,4-tetracarboxylic acid

5-methyl-5-phenylhexane-1,2,3,4-tetracarboxylic acid (PubChem CID 21315531) has the molecular formula C17H20O8 and a molecular weight of 352.34 g/mol. Its IUPAC name is 5-methyl-5-phenylhexane-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Name5-methyl-5-phenylhexane-1,2,3,4-tetracarboxylic acid
PubChem CID21315531
Molecular FormulaC17H20O8
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name5-methyl-5-phenylhexane-1,2,3,4-tetracarboxylic acid
SMILESCC(C)(c1ccccc1)C(C(=O)O)C(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C17H20O8/c1-17(2,9-6-4-3-5-7-9)13(16(24)25)12(15(22)23)10(14(20)21)8-11(18)19/h3-7,10,12-13H,8H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyVGLLKSKULHKJHT-UHFFFAOYSA-N
XLogP1.54
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-phenylethyl)butanedioic acid
CID 2837676
(1-hydroxy-3-methyl-3-phenylbutan-2-yl)carbamic acid
CID 154356432
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-methyl-4-phenyl-2-(1-phenylpropyl)pentanoic acid
CID 170210482
3-methyl-2,3-diphenylpentanedioic acid
CID 175851061
4,4-dimethyl-2-(2-phenylpropan-2-yl)pentaneperoxoic acid
CID 87167325
2-(aminomethyl)-3-methyl-3-phenylbutanamide
CID 139627038
(3S)-3-amino-4-methyl-4-phenylpentan-2-one
CID 138709724
4,4,4-triphenyl-3-sulfanylbutanoic acid
CID 56983264
2,3-dimethyl-3-phenylbutanoic acid;2-methyl-2-phenylpentan-3-one
CID 159710699
(2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid
CID 70166534
2-amino-4-methyl-4-phenylpentanoic acid
CID 11287233
3,3,5-trimethyl-5-phenylhexanoic acid
CID 167163397

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-phenylhexane-1,2,3,4-tetracarboxylic acid?
The IUPAC name of 5-methyl-5-phenylhexane-1,2,3,4-tetracarboxylic acid (CID 21315531) is 5-methyl-5-phenylhexane-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for 5-methyl-5-phenylhexane-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for 5-methyl-5-phenylhexane-1,2,3,4-tetracarboxylic acid is CC(C)(c1ccccc1)C(C(=O)O)C(C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 5-methyl-5-phenylhexane-1,2,3,4-tetracarboxylic acid?
The InChIKey is VGLLKSKULHKJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O8/c1-17(2,9-6-4-3-5-7-9)13(16(24)25)12(15(22)23)10(14(20)21)8-11(18)19/h3-7,10,12-13H,8H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 5-methyl-5-phenylhexane-1,2,3,4-tetracarboxylic acid?
5-methyl-5-phenylhexane-1,2,3,4-tetracarboxylic acid has a molecular weight of 352.34 g/mol, XLogP of 1.54, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-phenylhexane-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 21315531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).