1-methyl-6-phenylheptane-1,2,3-tricarboxylic acid

C17H22O6 — CID 140940953

IUPAC1-methyl-6-phenylheptane-1,2,3-tricarboxylic acid
SMILESCC(CCC(C(=O)O)C(C(=O)O)C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C17H22O6/c1-10(12-6-4-3-5-7-12)8-9-13(16(20)21)14(17(22)23)11(2)15(18)19/h3-7,10-11,13-14H,8-9H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyQCAJIVBCNCIWMX-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.69
Rot. Bonds9

About 1-methyl-6-phenylheptane-1,2,3-tricarboxylic acid

1-methyl-6-phenylheptane-1,2,3-tricarboxylic acid (PubChem CID 140940953) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-methyl-6-phenylheptane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-methyl-6-phenylheptane-1,2,3-tricarboxylic acid
PubChem CID140940953
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name1-methyl-6-phenylheptane-1,2,3-tricarboxylic acid
SMILESCC(CCC(C(=O)O)C(C(=O)O)C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C17H22O6/c1-10(12-6-4-3-5-7-12)8-9-13(16(20)21)14(17(22)23)11(2)15(18)19/h3-7,10-11,13-14H,8-9H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyQCAJIVBCNCIWMX-UHFFFAOYSA-N
XLogP2.69
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-2-propan-2-ylpentanoic acid
CID 67132291
2-(aminomethyl)-5-phenylhexanoic acid
CID 69269519
2,3-dimethyl-4-oxo-6-phenylheptanoic acid
CID 79414107
2-methyl-5-phenylhexan-2-ol
CID 12716609
sodium 3-carboxy-2-methyl-5-phenylhexanoate
CID 101273649
2-(aminomethyl)-3-phenylbutanoic acid
CID 69267267
2-methyl-3-phenylbutanoic acid
CID 29759
3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid
CID 103994310
(2R)-2-phenyl-2-(3-phenylbutylamino)acetic acid
CID 122038049
barium(2+);hydride;2-(2-phenylpropyl)propanedioic acid
CID 174968808
(2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid
CID 107840975
barium(2+);bis(17-phenyloctadecanoate)
CID 101320102

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-phenylheptane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-methyl-6-phenylheptane-1,2,3-tricarboxylic acid (CID 140940953) is 1-methyl-6-phenylheptane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-methyl-6-phenylheptane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-methyl-6-phenylheptane-1,2,3-tricarboxylic acid is CC(CCC(C(=O)O)C(C(=O)O)C(C)C(=O)O)c1ccccc1.
What is the InChIKey of 1-methyl-6-phenylheptane-1,2,3-tricarboxylic acid?
The InChIKey is QCAJIVBCNCIWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-10(12-6-4-3-5-7-12)8-9-13(16(20)21)14(17(22)23)11(2)15(18)19/h3-7,10-11,13-14H,8-9H2,1-2H3,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 1-methyl-6-phenylheptane-1,2,3-tricarboxylic acid?
1-methyl-6-phenylheptane-1,2,3-tricarboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-phenylheptane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 140940953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).