2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid

C22H40O7 — CID 175054838

IUPAC2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid
SMILESCC(C)CCCCCCCCCCCCCOC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H40O7/c1-18(2)14-12-10-8-6-4-3-5-7-9-11-13-15-29-22(21(27)28,16-19(23)24)17-20(25)26/h18H,3-17H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeySTDWQHXOIPJUDY-UHFFFAOYSA-N
MW416.56 g/mol
LogP5.11
Rot. Bonds20

About 2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid

2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid (PubChem CID 175054838) has the molecular formula C22H40O7 and a molecular weight of 416.56 g/mol. Its IUPAC name is 2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid
PubChem CID175054838
Molecular FormulaC22H40O7
Molecular Weight416.56 g/mol
Exact Mass416.28
IUPAC Name2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid
SMILESCC(C)CCCCCCCCCCCCCOC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H40O7/c1-18(2)14-12-10-8-6-4-3-5-7-9-11-13-15-29-22(21(27)28,16-19(23)24)17-20(25)26/h18H,3-17H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeySTDWQHXOIPJUDY-UHFFFAOYSA-N
XLogP5.11
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid
CID 58640862
2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid
CID 91461249
2-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol
CID 87567102
2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid
CID 14228650
3-(8-methylnonoxy)propanoic acid
CID 21270829
acetic acid;1-hydroperoxy-10-methylundecane
CID 175978430
3-(8-methylnonoxy)-3-oxopropanoic acid
CID 87459522
bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate
CID 174482724
bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid
CID 114994396
16-methylheptadecanoic acid
CID 87200881

Frequently Asked Questions

What is the IUPAC name of 2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid (CID 175054838) is 2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid is CC(C)CCCCCCCCCCCCCOC(CC(=O)O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid?
The InChIKey is STDWQHXOIPJUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O7/c1-18(2)14-12-10-8-6-4-3-5-7-9-11-13-15-29-22(21(27)28,16-19(23)24)17-20(25)26/h18H,3-17H2,1-2H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid?
2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid has a molecular weight of 416.56 g/mol, XLogP of 5.11, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175054838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).