(3R)-non-1-en-3-ol;[(3S)-non-1-en-3-yl] acetate

C20H38O3 — CID 161146313

IUPAC(3R)-non-1-en-3-ol;[(3S)-non-1-en-3-yl] acetate
SMILESC=C[C@H](CCCCCC)OC(C)=O.C=C[C@H](O)CCCCCC
InChIInChI=1S/C11H20O2.C9H18O/c1-4-6-7-8-9-11(5-2)13-10(3)12;1-3-5-6-7-8-9(10)4-2/h5,11H,2,4,6-9H2,1,3H3;4,9-10H,2-3,5-8H2,1H3/t11-;9-/m10/s1
InChIKeyUOCDTDUWTKRFLM-AXNAYKSSSA-N
MW326.52 g/mol
LogP5.58
Rot. Bonds13

About (3R)-non-1-en-3-ol;[(3S)-non-1-en-3-yl] acetate

(3R)-non-1-en-3-ol;[(3S)-non-1-en-3-yl] acetate (PubChem CID 161146313) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is (3R)-non-1-en-3-ol;[(3S)-non-1-en-3-yl] acetate.

Molecular Properties

Compound Name(3R)-non-1-en-3-ol;[(3S)-non-1-en-3-yl] acetate
PubChem CID161146313
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name(3R)-non-1-en-3-ol;[(3S)-non-1-en-3-yl] acetate
SMILESC=C[C@H](CCCCCC)OC(C)=O.C=C[C@H](O)CCCCCC
InChIInChI=1S/C11H20O2.C9H18O/c1-4-6-7-8-9-11(5-2)13-10(3)12;1-3-5-6-7-8-9(10)4-2/h5,11H,2,4,6-9H2,1,3H3;4,9-10H,2-3,5-8H2,1H3/t11-;9-/m10/s1
InChIKeyUOCDTDUWTKRFLM-AXNAYKSSSA-N
XLogP5.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-non-1-en-3-ol;[(3S)-non-1-en-3-yl] acetate?
The IUPAC name of (3R)-non-1-en-3-ol;[(3S)-non-1-en-3-yl] acetate (CID 161146313) is (3R)-non-1-en-3-ol;[(3S)-non-1-en-3-yl] acetate.
What is the SMILES notation for (3R)-non-1-en-3-ol;[(3S)-non-1-en-3-yl] acetate?
The canonical SMILES for (3R)-non-1-en-3-ol;[(3S)-non-1-en-3-yl] acetate is C=C[C@H](CCCCCC)OC(C)=O.C=C[C@H](O)CCCCCC.
What is the InChIKey of (3R)-non-1-en-3-ol;[(3S)-non-1-en-3-yl] acetate?
The InChIKey is UOCDTDUWTKRFLM-AXNAYKSSSA-N. The full InChI is InChI=1S/C11H20O2.C9H18O/c1-4-6-7-8-9-11(5-2)13-10(3)12;1-3-5-6-7-8-9(10)4-2/h5,11H,2,4,6-9H2,1,3H3;4,9-10H,2-3,5-8H2,1H3/t11-;9-/m10/s1.
What are the key properties of (3R)-non-1-en-3-ol;[(3S)-non-1-en-3-yl] acetate?
(3R)-non-1-en-3-ol;[(3S)-non-1-en-3-yl] acetate has a molecular weight of 326.52 g/mol, XLogP of 5.58, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-non-1-en-3-ol;[(3S)-non-1-en-3-yl] acetate is sourced from PubChem (CID 161146313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).