trimethyl (2R,3R)-3-[(E)-non-1-enyl]decane-1,2,10-tricarboxylate

C25H44O6 — CID 102144807

IUPACtrimethyl (2R,3R)-3-[(E)-non-1-enyl]decane-1,2,10-tricarboxylate
SMILESCCCCCCC/C=C/[C@@H](CCCCCCCC(=O)OC)[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C25H44O6/c1-5-6-7-8-9-11-14-17-21(22(25(28)31-4)20-24(27)30-3)18-15-12-10-13-16-19-23(26)29-2/h14,17,21-22H,5-13,15-16,18-20H2,1-4H3/b17-14+/t21-,22+/m0/s1
InChIKeyCYUYUFGZJAADQZ-OFCZRXAKSA-N
MW440.62 g/mol
LogP5.78
Rot. Bonds19

About trimethyl (2R,3R)-3-[(E)-non-1-enyl]decane-1,2,10-tricarboxylate

trimethyl (2R,3R)-3-[(E)-non-1-enyl]decane-1,2,10-tricarboxylate (PubChem CID 102144807) has the molecular formula C25H44O6 and a molecular weight of 440.62 g/mol. Its IUPAC name is trimethyl (2R,3R)-3-[(E)-non-1-enyl]decane-1,2,10-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2R,3R)-3-[(E)-non-1-enyl]decane-1,2,10-tricarboxylate
PubChem CID102144807
Molecular FormulaC25H44O6
Molecular Weight440.62 g/mol
Exact Mass440.31
IUPAC Nametrimethyl (2R,3R)-3-[(E)-non-1-enyl]decane-1,2,10-tricarboxylate
SMILESCCCCCCC/C=C/[C@@H](CCCCCCCC(=O)OC)[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C25H44O6/c1-5-6-7-8-9-11-14-17-21(22(25(28)31-4)20-24(27)30-3)18-15-12-10-13-16-19-23(26)29-2/h14,17,21-22H,5-13,15-16,18-20H2,1-4H3/b17-14+/t21-,22+/m0/s1
InChIKeyCYUYUFGZJAADQZ-OFCZRXAKSA-N
XLogP5.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 9-hydroxyhexadec-7-enoate
CID 73069311
methyl (Z)-8-hydroperoxyoctadec-9-enoate
CID 13357351
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
dimethyl 2-oct-1-enylbutanedioate
CID 57260825
dimethyl 2-hexyltridec-4-enedioate
CID 71341519
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl (Z)-11-trimethylsilyloxyoctadec-9-enoate
CID 5366650

Frequently Asked Questions

What is the IUPAC name of trimethyl (2R,3R)-3-[(E)-non-1-enyl]decane-1,2,10-tricarboxylate?
The IUPAC name of trimethyl (2R,3R)-3-[(E)-non-1-enyl]decane-1,2,10-tricarboxylate (CID 102144807) is trimethyl (2R,3R)-3-[(E)-non-1-enyl]decane-1,2,10-tricarboxylate.
What is the SMILES notation for trimethyl (2R,3R)-3-[(E)-non-1-enyl]decane-1,2,10-tricarboxylate?
The canonical SMILES for trimethyl (2R,3R)-3-[(E)-non-1-enyl]decane-1,2,10-tricarboxylate is CCCCCCC/C=C/[C@@H](CCCCCCCC(=O)OC)[C@@H](CC(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (2R,3R)-3-[(E)-non-1-enyl]decane-1,2,10-tricarboxylate?
The InChIKey is CYUYUFGZJAADQZ-OFCZRXAKSA-N. The full InChI is InChI=1S/C25H44O6/c1-5-6-7-8-9-11-14-17-21(22(25(28)31-4)20-24(27)30-3)18-15-12-10-13-16-19-23(26)29-2/h14,17,21-22H,5-13,15-16,18-20H2,1-4H3/b17-14+/t21-,22+/m0/s1.
What are the key properties of trimethyl (2R,3R)-3-[(E)-non-1-enyl]decane-1,2,10-tricarboxylate?
trimethyl (2R,3R)-3-[(E)-non-1-enyl]decane-1,2,10-tricarboxylate has a molecular weight of 440.62 g/mol, XLogP of 5.78, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2R,3R)-3-[(E)-non-1-enyl]decane-1,2,10-tricarboxylate is sourced from PubChem (CID 102144807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).