trimethyl (3R)-3-hydroxypentadec-1-ene-1,2,3-tricarboxylate

C21H36O7 — CID 123748726

IUPACtrimethyl (3R)-3-hydroxypentadec-1-ene-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCC[C@](O)(C(=O)OC)C(=CC(=O)OC)C(=O)OC
InChIInChI=1S/C21H36O7/c1-5-6-7-8-9-10-11-12-13-14-15-21(25,20(24)28-4)17(19(23)27-3)16-18(22)26-2/h16,25H,5-15H2,1-4H3/t21-/m1/s1
InChIKeyNICMWOIWCWGYTP-OAQYLSRUSA-N
MW400.51 g/mol
LogP3.47
Rot. Bonds15

About trimethyl (3R)-3-hydroxypentadec-1-ene-1,2,3-tricarboxylate

trimethyl (3R)-3-hydroxypentadec-1-ene-1,2,3-tricarboxylate (PubChem CID 123748726) has the molecular formula C21H36O7 and a molecular weight of 400.51 g/mol. Its IUPAC name is trimethyl (3R)-3-hydroxypentadec-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (3R)-3-hydroxypentadec-1-ene-1,2,3-tricarboxylate
PubChem CID123748726
Molecular FormulaC21H36O7
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Nametrimethyl (3R)-3-hydroxypentadec-1-ene-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCC[C@](O)(C(=O)OC)C(=CC(=O)OC)C(=O)OC
InChIInChI=1S/C21H36O7/c1-5-6-7-8-9-10-11-12-13-14-15-21(25,20(24)28-4)17(19(23)27-3)16-18(22)26-2/h16,25H,5-15H2,1-4H3/t21-/m1/s1
InChIKeyNICMWOIWCWGYTP-OAQYLSRUSA-N
XLogP3.47
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-methyl-2-sulfanylnonadecanoate
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dimethyl (E)-2-pentylbut-2-enedioate
CID 15877494
azane;methyl 2-amino-2-hydroxytetradecanoate
CID 174591191
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 2,2-difluorodecanoate
CID 22025599
methyl 2-hydroxy-2-methylheptanoate
CID 80558778
azanium methyl 2,2-dimethyloctadecanoate
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CID 88843379

Frequently Asked Questions

What is the IUPAC name of trimethyl (3R)-3-hydroxypentadec-1-ene-1,2,3-tricarboxylate?
The IUPAC name of trimethyl (3R)-3-hydroxypentadec-1-ene-1,2,3-tricarboxylate (CID 123748726) is trimethyl (3R)-3-hydroxypentadec-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl (3R)-3-hydroxypentadec-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl (3R)-3-hydroxypentadec-1-ene-1,2,3-tricarboxylate is CCCCCCCCCCCC[C@](O)(C(=O)OC)C(=CC(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (3R)-3-hydroxypentadec-1-ene-1,2,3-tricarboxylate?
The InChIKey is NICMWOIWCWGYTP-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H36O7/c1-5-6-7-8-9-10-11-12-13-14-15-21(25,20(24)28-4)17(19(23)27-3)16-18(22)26-2/h16,25H,5-15H2,1-4H3/t21-/m1/s1.
What are the key properties of trimethyl (3R)-3-hydroxypentadec-1-ene-1,2,3-tricarboxylate?
trimethyl (3R)-3-hydroxypentadec-1-ene-1,2,3-tricarboxylate has a molecular weight of 400.51 g/mol, XLogP of 3.47, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (3R)-3-hydroxypentadec-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 123748726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).