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

C17H34O2 — CID 10015995

IUPAC[(2S,3R,7R)-3,7-dimethyltridecan-2-yl] acetate
SMILESCCCCCC[C@@H](C)CCC[C@@H](C)[C@H](C)OC(C)=O
InChIInChI=1S/C17H34O2/c1-6-7-8-9-11-14(2)12-10-13-15(3)16(4)19-17(5)18/h14-16H,6-13H2,1-5H3/t14-,15-,16+/m1/s1
InChIKeyQWCOSIAVRMRFBR-OAGGEKHMSA-N
MW270.46 g/mol
LogP5.35
Rot. Bonds11

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

[(2S,3R,7R)-3,7-dimethyltridecan-2-yl] acetate (PubChem CID 10015995) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is [(2S,3R,7R)-3,7-dimethyltridecan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,7R)-3,7-dimethyltridecan-2-yl] acetate
PubChem CID10015995
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Name[(2S,3R,7R)-3,7-dimethyltridecan-2-yl] acetate
SMILESCCCCCC[C@@H](C)CCC[C@@H](C)[C@H](C)OC(C)=O
InChIInChI=1S/C17H34O2/c1-6-7-8-9-11-14(2)12-10-13-15(3)16(4)19-17(5)18/h14-16H,6-13H2,1-5H3/t14-,15-,16+/m1/s1
InChIKeyQWCOSIAVRMRFBR-OAGGEKHMSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,7R)-3,7-dimethyltridecan-2-yl] acetate?
The IUPAC name of [(2S,3R,7R)-3,7-dimethyltridecan-2-yl] acetate (CID 10015995) is [(2S,3R,7R)-3,7-dimethyltridecan-2-yl] acetate.
What is the SMILES notation for [(2S,3R,7R)-3,7-dimethyltridecan-2-yl] acetate?
The canonical SMILES for [(2S,3R,7R)-3,7-dimethyltridecan-2-yl] acetate is CCCCCC[C@@H](C)CCC[C@@H](C)[C@H](C)OC(C)=O.
What is the InChIKey of [(2S,3R,7R)-3,7-dimethyltridecan-2-yl] acetate?
The InChIKey is QWCOSIAVRMRFBR-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H34O2/c1-6-7-8-9-11-14(2)12-10-13-15(3)16(4)19-17(5)18/h14-16H,6-13H2,1-5H3/t14-,15-,16+/m1/s1.
What are the key properties of [(2S,3R,7R)-3,7-dimethyltridecan-2-yl] acetate?
[(2S,3R,7R)-3,7-dimethyltridecan-2-yl] acetate has a molecular weight of 270.46 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,7R)-3,7-dimethyltridecan-2-yl] acetate is sourced from PubChem (CID 10015995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).