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

C13H18O7 — CID 100929878

IUPACtrimethyl 2-but-3-ynyl-1-hydroxypropane-1,1,3-tricarboxylate
SMILESC#CCCC(CC(=O)OC)C(O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O7/c1-5-6-7-9(8-10(14)18-2)13(17,11(15)19-3)12(16)20-4/h1,9,17H,6-8H2,2-4H3
InChIKeyYAPZDUNNBWKBTR-UHFFFAOYSA-N
MW286.28 g/mol
LogP-0.34
Rot. Bonds7

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

trimethyl 2-but-3-ynyl-1-hydroxypropane-1,1,3-tricarboxylate (PubChem CID 100929878) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is trimethyl 2-but-3-ynyl-1-hydroxypropane-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 2-but-3-ynyl-1-hydroxypropane-1,1,3-tricarboxylate
PubChem CID100929878
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Nametrimethyl 2-but-3-ynyl-1-hydroxypropane-1,1,3-tricarboxylate
SMILESC#CCCC(CC(=O)OC)C(O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O7/c1-5-6-7-9(8-10(14)18-2)13(17,11(15)19-3)12(16)20-4/h1,9,17H,6-8H2,2-4H3
InChIKeyYAPZDUNNBWKBTR-UHFFFAOYSA-N
XLogP-0.34
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,2-dibromo-3-(2-methoxy-2-oxoethyl)pentanedioate
CID 10691777
methyl 2,2-dimethylhex-5-ynoate
CID 122240223
4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate
CID 86751149
4-O-but-3-ynyl 1-O-methyl butanedioate
CID 102416271
3-(2,2-dimethylpropanoyloxy)octa-1,7-diyn-4-yl 2,2-dimethylpropanoate
CID 122206548
methyl 4-amino-3-ethyl-4-methylpentanoate
CID 66099233
methyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate
CID 174196419
5-O-ethyl 1-O-methyl 2,2,3-triethylpentanedioate
CID 102123009
4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate
CID 10751006
2-methoxy-2-methylhept-6-yn-3-ol
CID 79197065
bis(hex-5-yn-2-yl) carbonate
CID 89437544
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845659

Frequently Asked Questions

What is the IUPAC name of trimethyl 2-but-3-ynyl-1-hydroxypropane-1,1,3-tricarboxylate?
The IUPAC name of trimethyl 2-but-3-ynyl-1-hydroxypropane-1,1,3-tricarboxylate (CID 100929878) is trimethyl 2-but-3-ynyl-1-hydroxypropane-1,1,3-tricarboxylate.
What is the SMILES notation for trimethyl 2-but-3-ynyl-1-hydroxypropane-1,1,3-tricarboxylate?
The canonical SMILES for trimethyl 2-but-3-ynyl-1-hydroxypropane-1,1,3-tricarboxylate is C#CCCC(CC(=O)OC)C(O)(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl 2-but-3-ynyl-1-hydroxypropane-1,1,3-tricarboxylate?
The InChIKey is YAPZDUNNBWKBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7/c1-5-6-7-9(8-10(14)18-2)13(17,11(15)19-3)12(16)20-4/h1,9,17H,6-8H2,2-4H3.
What are the key properties of trimethyl 2-but-3-ynyl-1-hydroxypropane-1,1,3-tricarboxylate?
trimethyl 2-but-3-ynyl-1-hydroxypropane-1,1,3-tricarboxylate has a molecular weight of 286.28 g/mol, XLogP of -0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2-but-3-ynyl-1-hydroxypropane-1,1,3-tricarboxylate is sourced from PubChem (CID 100929878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).