[1-methoxy-5-(1-methoxypropan-2-yloxy)-4-methyl-5-oxopentan-2-yl] 5-methoxy-2-methyl-4-(2-methylpropanoyloxy)pentanoate

C22H40O9 — CID 126725725

IUPAC[1-methoxy-5-(1-methoxypropan-2-yloxy)-4-methyl-5-oxopentan-2-yl] 5-methoxy-2-methyl-4-(2-methylpropanoyloxy)pentanoate
SMILESCOCC(C)OC(=O)C(C)CC(COC)OC(=O)C(C)CC(COC)OC(=O)C(C)C
InChIInChI=1S/C22H40O9/c1-14(2)20(23)30-18(12-27-7)10-16(4)22(25)31-19(13-28-8)9-15(3)21(24)29-17(5)11-26-6/h14-19H,9-13H2,1-8H3
InChIKeyMVFVKDBLNPZXMW-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.39
Rot. Bonds16

About [1-methoxy-5-(1-methoxypropan-2-yloxy)-4-methyl-5-oxopentan-2-yl] 5-methoxy-2-methyl-4-(2-methylpropanoyloxy)pentanoate

[1-methoxy-5-(1-methoxypropan-2-yloxy)-4-methyl-5-oxopentan-2-yl] 5-methoxy-2-methyl-4-(2-methylpropanoyloxy)pentanoate (PubChem CID 126725725) has the molecular formula C22H40O9 and a molecular weight of 448.55 g/mol. Its IUPAC name is [1-methoxy-5-(1-methoxypropan-2-yloxy)-4-methyl-5-oxopentan-2-yl] 5-methoxy-2-methyl-4-(2-methylpropanoyloxy)pentanoate.

Molecular Properties

Compound Name[1-methoxy-5-(1-methoxypropan-2-yloxy)-4-methyl-5-oxopentan-2-yl] 5-methoxy-2-methyl-4-(2-methylpropanoyloxy)pentanoate
PubChem CID126725725
Molecular FormulaC22H40O9
Molecular Weight448.55 g/mol
Exact Mass448.27
IUPAC Name[1-methoxy-5-(1-methoxypropan-2-yloxy)-4-methyl-5-oxopentan-2-yl] 5-methoxy-2-methyl-4-(2-methylpropanoyloxy)pentanoate
SMILESCOCC(C)OC(=O)C(C)CC(COC)OC(=O)C(C)CC(COC)OC(=O)C(C)C
InChIInChI=1S/C22H40O9/c1-14(2)20(23)30-18(12-27-7)10-16(4)22(25)31-19(13-28-8)9-15(3)21(24)29-17(5)11-26-6/h14-19H,9-13H2,1-8H3
InChIKeyMVFVKDBLNPZXMW-UHFFFAOYSA-N
XLogP2.39
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methoxy-5-(1-methoxypropan-2-yloxy)-4-methyl-5-oxopentan-2-yl] 5-methoxy-2-methyl-4-(2-methylpropanoyloxy)pentanoate?
The IUPAC name of [1-methoxy-5-(1-methoxypropan-2-yloxy)-4-methyl-5-oxopentan-2-yl] 5-methoxy-2-methyl-4-(2-methylpropanoyloxy)pentanoate (CID 126725725) is [1-methoxy-5-(1-methoxypropan-2-yloxy)-4-methyl-5-oxopentan-2-yl] 5-methoxy-2-methyl-4-(2-methylpropanoyloxy)pentanoate.
What is the SMILES notation for [1-methoxy-5-(1-methoxypropan-2-yloxy)-4-methyl-5-oxopentan-2-yl] 5-methoxy-2-methyl-4-(2-methylpropanoyloxy)pentanoate?
The canonical SMILES for [1-methoxy-5-(1-methoxypropan-2-yloxy)-4-methyl-5-oxopentan-2-yl] 5-methoxy-2-methyl-4-(2-methylpropanoyloxy)pentanoate is COCC(C)OC(=O)C(C)CC(COC)OC(=O)C(C)CC(COC)OC(=O)C(C)C.
What is the InChIKey of [1-methoxy-5-(1-methoxypropan-2-yloxy)-4-methyl-5-oxopentan-2-yl] 5-methoxy-2-methyl-4-(2-methylpropanoyloxy)pentanoate?
The InChIKey is MVFVKDBLNPZXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O9/c1-14(2)20(23)30-18(12-27-7)10-16(4)22(25)31-19(13-28-8)9-15(3)21(24)29-17(5)11-26-6/h14-19H,9-13H2,1-8H3.
What are the key properties of [1-methoxy-5-(1-methoxypropan-2-yloxy)-4-methyl-5-oxopentan-2-yl] 5-methoxy-2-methyl-4-(2-methylpropanoyloxy)pentanoate?
[1-methoxy-5-(1-methoxypropan-2-yloxy)-4-methyl-5-oxopentan-2-yl] 5-methoxy-2-methyl-4-(2-methylpropanoyloxy)pentanoate has a molecular weight of 448.55 g/mol, XLogP of 2.39, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxy-5-(1-methoxypropan-2-yloxy)-4-methyl-5-oxopentan-2-yl] 5-methoxy-2-methyl-4-(2-methylpropanoyloxy)pentanoate is sourced from PubChem (CID 126725725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).