[(5R,6R)-6-hydroxydeca-1,9-dien-5-yl] acetate

C12H20O3 — CID 11961398

IUPAC[(5R,6R)-6-hydroxydeca-1,9-dien-5-yl] acetate
SMILESC=CCC[C@@H](O)[C@@H](CCC=C)OC(C)=O
InChIInChI=1S/C12H20O3/c1-4-6-8-11(14)12(9-7-5-2)15-10(3)13/h4-5,11-12,14H,1-2,6-9H2,3H3/t11-,12-/m1/s1
InChIKeyDXBQSWVVZXFIJM-VXGBXAGGSA-N
MW212.29 g/mol
LogP2.21
Rot. Bonds8

About [(5R,6R)-6-hydroxydeca-1,9-dien-5-yl] acetate

[(5R,6R)-6-hydroxydeca-1,9-dien-5-yl] acetate (PubChem CID 11961398) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(5R,6R)-6-hydroxydeca-1,9-dien-5-yl] acetate.

Molecular Properties

Compound Name[(5R,6R)-6-hydroxydeca-1,9-dien-5-yl] acetate
PubChem CID11961398
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(5R,6R)-6-hydroxydeca-1,9-dien-5-yl] acetate
SMILESC=CCC[C@@H](O)[C@@H](CCC=C)OC(C)=O
InChIInChI=1S/C12H20O3/c1-4-6-8-11(14)12(9-7-5-2)15-10(3)13/h4-5,11-12,14H,1-2,6-9H2,3H3/t11-,12-/m1/s1
InChIKeyDXBQSWVVZXFIJM-VXGBXAGGSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

16-Heptadecene-1,2,4-triol, 1-acetate, (2S,4S)-
CID 25107527
2,4-Dihydroxyheptadec-16-enyl acetate
CID 3624980
Avocadene 4-acetate
CID 45360076
16-Heptadecene-1,2,4-triol, 2-acetate
CID 45360032
(2R,4R)-1-Acetoxy-2,4-dihydroxyheptadec-16-ene; AcO-avocadene; Avocadene acetate
CID 40469824
Ciryneol A
CID 15730329
[(8S,9R,10S)-10-acetyloxy-9-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate
CID 14863184
[(2R,4R)-1,2-dihydroxyheptadec-16-en-4-yl] acetate
CID 26500336
[(8S,9R,10S)-9-acetyloxy-10-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate
CID 162877578
[(8R,9S,11Z,14Z)-8-hydroxyheptadeca-1,11,14-trien-9-yl] acetate
CID 162984218
[(8S,9S,11Z,14Z)-9-hydroxyheptadeca-1,11,14-trien-8-yl] acetate
CID 163018164
[(8S,9S,10R)-9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl] acetate
CID 163057510

Frequently Asked Questions

What is the IUPAC name of [(5R,6R)-6-hydroxydeca-1,9-dien-5-yl] acetate?
The IUPAC name of [(5R,6R)-6-hydroxydeca-1,9-dien-5-yl] acetate (CID 11961398) is [(5R,6R)-6-hydroxydeca-1,9-dien-5-yl] acetate.
What is the SMILES notation for [(5R,6R)-6-hydroxydeca-1,9-dien-5-yl] acetate?
The canonical SMILES for [(5R,6R)-6-hydroxydeca-1,9-dien-5-yl] acetate is C=CCC[C@@H](O)[C@@H](CCC=C)OC(C)=O.
What is the InChIKey of [(5R,6R)-6-hydroxydeca-1,9-dien-5-yl] acetate?
The InChIKey is DXBQSWVVZXFIJM-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-6-8-11(14)12(9-7-5-2)15-10(3)13/h4-5,11-12,14H,1-2,6-9H2,3H3/t11-,12-/m1/s1.
What are the key properties of [(5R,6R)-6-hydroxydeca-1,9-dien-5-yl] acetate?
[(5R,6R)-6-hydroxydeca-1,9-dien-5-yl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R)-6-hydroxydeca-1,9-dien-5-yl] acetate is sourced from PubChem (CID 11961398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).