[(5R,6R,7S)-6-hydroxy-7-methyldeca-1,9-dien-5-yl] acetate

C13H22O3 — CID 154718318

IUPAC[(5R,6R,7S)-6-hydroxy-7-methyldeca-1,9-dien-5-yl] acetate
SMILESC=CCC[C@@H](OC(C)=O)[C@H](O)[C@@H](C)CC=C
InChIInChI=1S/C13H22O3/c1-5-7-9-12(16-11(4)14)13(15)10(3)8-6-2/h5-6,10,12-13,15H,1-2,7-9H2,3-4H3/t10-,12+,13+/m0/s1
InChIKeyLHWXPBDVMVSAMA-CYZMBNFOSA-N
MW226.32 g/mol
LogP2.46
Rot. Bonds8

About [(5R,6R,7S)-6-hydroxy-7-methyldeca-1,9-dien-5-yl] acetate

[(5R,6R,7S)-6-hydroxy-7-methyldeca-1,9-dien-5-yl] acetate (PubChem CID 154718318) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [(5R,6R,7S)-6-hydroxy-7-methyldeca-1,9-dien-5-yl] acetate.

Molecular Properties

Compound Name[(5R,6R,7S)-6-hydroxy-7-methyldeca-1,9-dien-5-yl] acetate
PubChem CID154718318
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[(5R,6R,7S)-6-hydroxy-7-methyldeca-1,9-dien-5-yl] acetate
SMILESC=CCC[C@@H](OC(C)=O)[C@H](O)[C@@H](C)CC=C
InChIInChI=1S/C13H22O3/c1-5-7-9-12(16-11(4)14)13(15)10(3)8-6-2/h5-6,10,12-13,15H,1-2,7-9H2,3-4H3/t10-,12+,13+/m0/s1
InChIKeyLHWXPBDVMVSAMA-CYZMBNFOSA-N
XLogP2.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5R,6R,7S)-6-hydroxy-7-methyldeca-1,9-dien-5-yl] acetate?
The IUPAC name of [(5R,6R,7S)-6-hydroxy-7-methyldeca-1,9-dien-5-yl] acetate (CID 154718318) is [(5R,6R,7S)-6-hydroxy-7-methyldeca-1,9-dien-5-yl] acetate.
What is the SMILES notation for [(5R,6R,7S)-6-hydroxy-7-methyldeca-1,9-dien-5-yl] acetate?
The canonical SMILES for [(5R,6R,7S)-6-hydroxy-7-methyldeca-1,9-dien-5-yl] acetate is C=CCC[C@@H](OC(C)=O)[C@H](O)[C@@H](C)CC=C.
What is the InChIKey of [(5R,6R,7S)-6-hydroxy-7-methyldeca-1,9-dien-5-yl] acetate?
The InChIKey is LHWXPBDVMVSAMA-CYZMBNFOSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-7-9-12(16-11(4)14)13(15)10(3)8-6-2/h5-6,10,12-13,15H,1-2,7-9H2,3-4H3/t10-,12+,13+/m0/s1.
What are the key properties of [(5R,6R,7S)-6-hydroxy-7-methyldeca-1,9-dien-5-yl] acetate?
[(5R,6R,7S)-6-hydroxy-7-methyldeca-1,9-dien-5-yl] acetate has a molecular weight of 226.32 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R,7S)-6-hydroxy-7-methyldeca-1,9-dien-5-yl] acetate is sourced from PubChem (CID 154718318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).