10-methoxy-2-methoxycarbonyl-5-methyl-10-oxodec-5-enoic acid;propanedioic acid

C17H26O10 — CID 173404404

IUPAC10-methoxy-2-methoxycarbonyl-5-methyl-10-oxodec-5-enoic acid;propanedioic acid
SMILESCOC(=O)CCCC=C(C)CCC(C(=O)O)C(=O)OC.O=C(O)CC(=O)O
InChIInChI=1S/C14H22O6.C3H4O4/c1-10(6-4-5-7-12(15)19-2)8-9-11(13(16)17)14(18)20-3;4-2(5)1-3(6)7/h6,11H,4-5,7-9H2,1-3H3,(H,16,17);1H2,(H,4,5)(H,6,7)
InChIKeyPUHAGEOQIMVLED-UHFFFAOYSA-N
MW390.39 g/mol
LogP1.48
Rot. Bonds11

About 10-methoxy-2-methoxycarbonyl-5-methyl-10-oxodec-5-enoic acid;propanedioic acid

10-methoxy-2-methoxycarbonyl-5-methyl-10-oxodec-5-enoic acid;propanedioic acid (PubChem CID 173404404) has the molecular formula C17H26O10 and a molecular weight of 390.39 g/mol. Its IUPAC name is 10-methoxy-2-methoxycarbonyl-5-methyl-10-oxodec-5-enoic acid;propanedioic acid.

Molecular Properties

Compound Name10-methoxy-2-methoxycarbonyl-5-methyl-10-oxodec-5-enoic acid;propanedioic acid
PubChem CID173404404
Molecular FormulaC17H26O10
Molecular Weight390.39 g/mol
Exact Mass390.15
IUPAC Name10-methoxy-2-methoxycarbonyl-5-methyl-10-oxodec-5-enoic acid;propanedioic acid
SMILESCOC(=O)CCCC=C(C)CCC(C(=O)O)C(=O)OC.O=C(O)CC(=O)O
InChIInChI=1S/C14H22O6.C3H4O4/c1-10(6-4-5-7-12(15)19-2)8-9-11(13(16)17)14(18)20-3;4-2(5)1-3(6)7/h6,11H,4-5,7-9H2,1-3H3,(H,16,17);1H2,(H,4,5)(H,6,7)
InChIKeyPUHAGEOQIMVLED-UHFFFAOYSA-N
XLogP1.48
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-2-methoxycarbonyl-5-methyl-10-oxodec-5-enoic acid;propanedioic acid?
The IUPAC name of 10-methoxy-2-methoxycarbonyl-5-methyl-10-oxodec-5-enoic acid;propanedioic acid (CID 173404404) is 10-methoxy-2-methoxycarbonyl-5-methyl-10-oxodec-5-enoic acid;propanedioic acid.
What is the SMILES notation for 10-methoxy-2-methoxycarbonyl-5-methyl-10-oxodec-5-enoic acid;propanedioic acid?
The canonical SMILES for 10-methoxy-2-methoxycarbonyl-5-methyl-10-oxodec-5-enoic acid;propanedioic acid is COC(=O)CCCC=C(C)CCC(C(=O)O)C(=O)OC.O=C(O)CC(=O)O.
What is the InChIKey of 10-methoxy-2-methoxycarbonyl-5-methyl-10-oxodec-5-enoic acid;propanedioic acid?
The InChIKey is PUHAGEOQIMVLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6.C3H4O4/c1-10(6-4-5-7-12(15)19-2)8-9-11(13(16)17)14(18)20-3;4-2(5)1-3(6)7/h6,11H,4-5,7-9H2,1-3H3,(H,16,17);1H2,(H,4,5)(H,6,7).
What are the key properties of 10-methoxy-2-methoxycarbonyl-5-methyl-10-oxodec-5-enoic acid;propanedioic acid?
10-methoxy-2-methoxycarbonyl-5-methyl-10-oxodec-5-enoic acid;propanedioic acid has a molecular weight of 390.39 g/mol, XLogP of 1.48, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-2-methoxycarbonyl-5-methyl-10-oxodec-5-enoic acid;propanedioic acid is sourced from PubChem (CID 173404404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).