[(2R,4E,7R)-9-ethoxy-7-methyldeca-4,9-dien-2-yl] benzoate

C20H28O3 — CID 144528423

IUPAC[(2R,4E,7R)-9-ethoxy-7-methyldeca-4,9-dien-2-yl] benzoate
SMILESC=C(C[C@H](C)C/C=C/C[C@@H](C)OC(=O)c1ccccc1)OCC
InChIInChI=1S/C20H28O3/c1-5-22-18(4)15-16(2)11-9-10-12-17(3)23-20(21)19-13-7-6-8-14-19/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3/b10-9+/t16-,17-/m1/s1
InChIKeyQKZWCVJJFBXSMZ-VEUZHWNKSA-N
MW316.44 g/mol
LogP5.14
Rot. Bonds10

About [(2R,4E,7R)-9-ethoxy-7-methyldeca-4,9-dien-2-yl] benzoate

[(2R,4E,7R)-9-ethoxy-7-methyldeca-4,9-dien-2-yl] benzoate (PubChem CID 144528423) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is [(2R,4E,7R)-9-ethoxy-7-methyldeca-4,9-dien-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,4E,7R)-9-ethoxy-7-methyldeca-4,9-dien-2-yl] benzoate
PubChem CID144528423
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name[(2R,4E,7R)-9-ethoxy-7-methyldeca-4,9-dien-2-yl] benzoate
SMILESC=C(C[C@H](C)C/C=C/C[C@@H](C)OC(=O)c1ccccc1)OCC
InChIInChI=1S/C20H28O3/c1-5-22-18(4)15-16(2)11-9-10-12-17(3)23-20(21)19-13-7-6-8-14-19/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3/b10-9+/t16-,17-/m1/s1
InChIKeyQKZWCVJJFBXSMZ-VEUZHWNKSA-N
XLogP5.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
(5-benzoyloxy-4-oxohex-5-en-2-yl) benzoate
CID 135013752
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
1-phenoxypropan-2-yl benzoate
CID 59854364
CID 158970570
CID 158970570
(1-bromo-4-ethoxycarbonylpent-4-en-2-yl) benzoate
CID 177492191
1-[1-(1-ethoxyethoxy)ethoxy]ethyl benzoate
CID 175094889
1-(2-methylprop-2-enoylamino)propan-2-yl benzoate
CID 152756749
ethyl (2R,3R)-2-hydroxy-3-methyl-4-phenylpent-4-enoate
CID 122375941
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
5-benzoyloxyheptan-2-yl benzoate
CID 21302116

Frequently Asked Questions

What is the IUPAC name of [(2R,4E,7R)-9-ethoxy-7-methyldeca-4,9-dien-2-yl] benzoate?
The IUPAC name of [(2R,4E,7R)-9-ethoxy-7-methyldeca-4,9-dien-2-yl] benzoate (CID 144528423) is [(2R,4E,7R)-9-ethoxy-7-methyldeca-4,9-dien-2-yl] benzoate.
What is the SMILES notation for [(2R,4E,7R)-9-ethoxy-7-methyldeca-4,9-dien-2-yl] benzoate?
The canonical SMILES for [(2R,4E,7R)-9-ethoxy-7-methyldeca-4,9-dien-2-yl] benzoate is C=C(C[C@H](C)C/C=C/C[C@@H](C)OC(=O)c1ccccc1)OCC.
What is the InChIKey of [(2R,4E,7R)-9-ethoxy-7-methyldeca-4,9-dien-2-yl] benzoate?
The InChIKey is QKZWCVJJFBXSMZ-VEUZHWNKSA-N. The full InChI is InChI=1S/C20H28O3/c1-5-22-18(4)15-16(2)11-9-10-12-17(3)23-20(21)19-13-7-6-8-14-19/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3/b10-9+/t16-,17-/m1/s1.
What are the key properties of [(2R,4E,7R)-9-ethoxy-7-methyldeca-4,9-dien-2-yl] benzoate?
[(2R,4E,7R)-9-ethoxy-7-methyldeca-4,9-dien-2-yl] benzoate has a molecular weight of 316.44 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4E,7R)-9-ethoxy-7-methyldeca-4,9-dien-2-yl] benzoate is sourced from PubChem (CID 144528423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).