[(2R,3S,7R,9R)-3,7,9-trimethyltridecan-2-yl] acetate

C18H36O2 — CID 100979703

IUPAC[(2R,3S,7R,9R)-3,7,9-trimethyltridecan-2-yl] acetate
SMILESCCCC[C@@H](C)C[C@H](C)CCC[C@H](C)[C@@H](C)OC(C)=O
InChIInChI=1S/C18H36O2/c1-7-8-10-14(2)13-15(3)11-9-12-16(4)17(5)20-18(6)19/h14-17H,7-13H2,1-6H3/t14-,15-,16+,17-/m1/s1
InChIKeyVRXKTFVMEPQYFO-WCXIOVBPSA-N
MW284.48 g/mol
LogP5.60
Rot. Bonds11

About [(2R,3S,7R,9R)-3,7,9-trimethyltridecan-2-yl] acetate

[(2R,3S,7R,9R)-3,7,9-trimethyltridecan-2-yl] acetate (PubChem CID 100979703) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is [(2R,3S,7R,9R)-3,7,9-trimethyltridecan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,7R,9R)-3,7,9-trimethyltridecan-2-yl] acetate
PubChem CID100979703
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name[(2R,3S,7R,9R)-3,7,9-trimethyltridecan-2-yl] acetate
SMILESCCCC[C@@H](C)C[C@H](C)CCC[C@H](C)[C@@H](C)OC(C)=O
InChIInChI=1S/C18H36O2/c1-7-8-10-14(2)13-15(3)11-9-12-16(4)17(5)20-18(6)19/h14-17H,7-13H2,1-6H3/t14-,15-,16+,17-/m1/s1
InChIKeyVRXKTFVMEPQYFO-WCXIOVBPSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,7R,9R)-3,7,9-trimethyltridecan-2-yl] acetate?
The IUPAC name of [(2R,3S,7R,9R)-3,7,9-trimethyltridecan-2-yl] acetate (CID 100979703) is [(2R,3S,7R,9R)-3,7,9-trimethyltridecan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,7R,9R)-3,7,9-trimethyltridecan-2-yl] acetate?
The canonical SMILES for [(2R,3S,7R,9R)-3,7,9-trimethyltridecan-2-yl] acetate is CCCC[C@@H](C)C[C@H](C)CCC[C@H](C)[C@@H](C)OC(C)=O.
What is the InChIKey of [(2R,3S,7R,9R)-3,7,9-trimethyltridecan-2-yl] acetate?
The InChIKey is VRXKTFVMEPQYFO-WCXIOVBPSA-N. The full InChI is InChI=1S/C18H36O2/c1-7-8-10-14(2)13-15(3)11-9-12-16(4)17(5)20-18(6)19/h14-17H,7-13H2,1-6H3/t14-,15-,16+,17-/m1/s1.
What are the key properties of [(2R,3S,7R,9R)-3,7,9-trimethyltridecan-2-yl] acetate?
[(2R,3S,7R,9R)-3,7,9-trimethyltridecan-2-yl] acetate has a molecular weight of 284.48 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,7R,9R)-3,7,9-trimethyltridecan-2-yl] acetate is sourced from PubChem (CID 100979703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).