[(2S,3R,7R,11R)-3,7,11-trimethyltridecan-2-yl] propanoate

C19H38O2 — CID 5459485

IUPAC[(2S,3R,7R,11R)-3,7,11-trimethyltridecan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](C)[C@H](C)CCC[C@H](C)CCC[C@H](C)CC
InChIInChI=1S/C19H38O2/c1-7-15(3)11-9-12-16(4)13-10-14-17(5)18(6)21-19(20)8-2/h15-18H,7-14H2,1-6H3/t15-,16-,17-,18+/m1/s1
InChIKeyGBBQVFQZYPKTFV-TVFCKZIOSA-N
MW298.51 g/mol
LogP5.99
Rot. Bonds12

About [(2S,3R,7R,11R)-3,7,11-trimethyltridecan-2-yl] propanoate

[(2S,3R,7R,11R)-3,7,11-trimethyltridecan-2-yl] propanoate (PubChem CID 5459485) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is [(2S,3R,7R,11R)-3,7,11-trimethyltridecan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S,3R,7R,11R)-3,7,11-trimethyltridecan-2-yl] propanoate
PubChem CID5459485
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name[(2S,3R,7R,11R)-3,7,11-trimethyltridecan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](C)[C@H](C)CCC[C@H](C)CCC[C@H](C)CC
InChIInChI=1S/C19H38O2/c1-7-15(3)11-9-12-16(4)13-10-14-17(5)18(6)21-19(20)8-2/h15-18H,7-14H2,1-6H3/t15-,16-,17-,18+/m1/s1
InChIKeyGBBQVFQZYPKTFV-TVFCKZIOSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,7R,11R)-3,7,11-trimethyltridecan-2-yl] propanoate?
The IUPAC name of [(2S,3R,7R,11R)-3,7,11-trimethyltridecan-2-yl] propanoate (CID 5459485) is [(2S,3R,7R,11R)-3,7,11-trimethyltridecan-2-yl] propanoate.
What is the SMILES notation for [(2S,3R,7R,11R)-3,7,11-trimethyltridecan-2-yl] propanoate?
The canonical SMILES for [(2S,3R,7R,11R)-3,7,11-trimethyltridecan-2-yl] propanoate is CCC(=O)O[C@@H](C)[C@H](C)CCC[C@H](C)CCC[C@H](C)CC.
What is the InChIKey of [(2S,3R,7R,11R)-3,7,11-trimethyltridecan-2-yl] propanoate?
The InChIKey is GBBQVFQZYPKTFV-TVFCKZIOSA-N. The full InChI is InChI=1S/C19H38O2/c1-7-15(3)11-9-12-16(4)13-10-14-17(5)18(6)21-19(20)8-2/h15-18H,7-14H2,1-6H3/t15-,16-,17-,18+/m1/s1.
What are the key properties of [(2S,3R,7R,11R)-3,7,11-trimethyltridecan-2-yl] propanoate?
[(2S,3R,7R,11R)-3,7,11-trimethyltridecan-2-yl] propanoate has a molecular weight of 298.51 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,7R,11R)-3,7,11-trimethyltridecan-2-yl] propanoate is sourced from PubChem (CID 5459485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).