trimethyl 1-hydroxypropane-1,2,3-tricarboxylate

C9H14O7 — CID 523522

IUPACtrimethyl 1-hydroxypropane-1,2,3-tricarboxylate
SMILESCOC(=O)CC(C(=O)OC)C(O)C(=O)OC
InChIInChI=1S/C9H14O7/c1-14-6(10)4-5(8(12)15-2)7(11)9(13)16-3/h5,7,11H,4H2,1-3H3
InChIKeyHRMWDPSXPUUMOQ-UHFFFAOYSA-N
MW234.20 g/mol
LogP-1.13
Rot. Bonds5

About trimethyl 1-hydroxypropane-1,2,3-tricarboxylate

trimethyl 1-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 523522) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is trimethyl 1-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 1-hydroxypropane-1,2,3-tricarboxylate
PubChem CID523522
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Nametrimethyl 1-hydroxypropane-1,2,3-tricarboxylate
SMILESCOC(=O)CC(C(=O)OC)C(O)C(=O)OC
InChIInChI=1S/C9H14O7/c1-14-6(10)4-5(8(12)15-2)7(11)9(13)16-3/h5,7,11H,4H2,1-3H3
InChIKeyHRMWDPSXPUUMOQ-UHFFFAOYSA-N
XLogP-1.13
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R,3S)-2,3-dihydroxypentanedioate
CID 10943312
dimethyl (2S,3R)-2,3-dihydroxypentanedioate
CID 132966642
dimethyl 2-(1-nitrosoethyl)butanedioate
CID 145121198
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987
dimethyl 2-hexan-2-ylbutanedioate
CID 6430902
dimethyl 2-(1-nitropropyl)butanedioate
CID 15032873
dimethyl (2S,3S)-3-hydroxy-2-prop-2-enylpentanedioate
CID 10420853
disodium;2-(1-hydroxy-2-methoxy-2-oxoethyl)butanedioate
CID 24800401
dimethyl 2-phosphanylbutanedioate
CID 57266092
N,N-dimethylmethanamine;methyl 3-hydroxybutanoate
CID 174690053
methyl 3-amino-3-chloropropanoate;hydrochloride
CID 119095933

Frequently Asked Questions

What is the IUPAC name of trimethyl 1-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of trimethyl 1-hydroxypropane-1,2,3-tricarboxylate (CID 523522) is trimethyl 1-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl 1-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl 1-hydroxypropane-1,2,3-tricarboxylate is COC(=O)CC(C(=O)OC)C(O)C(=O)OC.
What is the InChIKey of trimethyl 1-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is HRMWDPSXPUUMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O7/c1-14-6(10)4-5(8(12)15-2)7(11)9(13)16-3/h5,7,11H,4H2,1-3H3.
What are the key properties of trimethyl 1-hydroxypropane-1,2,3-tricarboxylate?
trimethyl 1-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 234.20 g/mol, XLogP of -1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 1-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 523522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).