2-(1,10-dimethoxy-2-methoxycarbonyl-5-methyl-1,10-dioxodec-5-en-2-yl)propanedioic acid

C18H26O10 — CID 88653814

IUPAC2-(1,10-dimethoxy-2-methoxycarbonyl-5-methyl-1,10-dioxodec-5-en-2-yl)propanedioic acid
SMILESCOC(=O)CCCC=C(C)CCC(C(=O)OC)(C(=O)OC)C(C(=O)O)C(=O)O
InChIInChI=1S/C18H26O10/c1-11(7-5-6-8-12(19)26-2)9-10-18(16(24)27-3,17(25)28-4)13(14(20)21)15(22)23/h7,13H,5-6,8-10H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyWVDPOFPLDMVPEF-UHFFFAOYSA-N
MW402.40 g/mol
LogP1.17
Rot. Bonds12

About 2-(1,10-dimethoxy-2-methoxycarbonyl-5-methyl-1,10-dioxodec-5-en-2-yl)propanedioic acid

2-(1,10-dimethoxy-2-methoxycarbonyl-5-methyl-1,10-dioxodec-5-en-2-yl)propanedioic acid (PubChem CID 88653814) has the molecular formula C18H26O10 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-(1,10-dimethoxy-2-methoxycarbonyl-5-methyl-1,10-dioxodec-5-en-2-yl)propanedioic acid.

Molecular Properties

Compound Name2-(1,10-dimethoxy-2-methoxycarbonyl-5-methyl-1,10-dioxodec-5-en-2-yl)propanedioic acid
PubChem CID88653814
Molecular FormulaC18H26O10
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name2-(1,10-dimethoxy-2-methoxycarbonyl-5-methyl-1,10-dioxodec-5-en-2-yl)propanedioic acid
SMILESCOC(=O)CCCC=C(C)CCC(C(=O)OC)(C(=O)OC)C(C(=O)O)C(=O)O
InChIInChI=1S/C18H26O10/c1-11(7-5-6-8-12(19)26-2)9-10-18(16(24)27-3,17(25)28-4)13(14(20)21)15(22)23/h7,13H,5-6,8-10H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyWVDPOFPLDMVPEF-UHFFFAOYSA-N
XLogP1.17
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 2-(1,10-dimethoxy-2-methoxycarbonyl-5-methyl-1,10-dioxodec-5-en-2-yl)propanedioic acid?
The IUPAC name of 2-(1,10-dimethoxy-2-methoxycarbonyl-5-methyl-1,10-dioxodec-5-en-2-yl)propanedioic acid (CID 88653814) is 2-(1,10-dimethoxy-2-methoxycarbonyl-5-methyl-1,10-dioxodec-5-en-2-yl)propanedioic acid.
What is the SMILES notation for 2-(1,10-dimethoxy-2-methoxycarbonyl-5-methyl-1,10-dioxodec-5-en-2-yl)propanedioic acid?
The canonical SMILES for 2-(1,10-dimethoxy-2-methoxycarbonyl-5-methyl-1,10-dioxodec-5-en-2-yl)propanedioic acid is COC(=O)CCCC=C(C)CCC(C(=O)OC)(C(=O)OC)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(1,10-dimethoxy-2-methoxycarbonyl-5-methyl-1,10-dioxodec-5-en-2-yl)propanedioic acid?
The InChIKey is WVDPOFPLDMVPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O10/c1-11(7-5-6-8-12(19)26-2)9-10-18(16(24)27-3,17(25)28-4)13(14(20)21)15(22)23/h7,13H,5-6,8-10H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 2-(1,10-dimethoxy-2-methoxycarbonyl-5-methyl-1,10-dioxodec-5-en-2-yl)propanedioic acid?
2-(1,10-dimethoxy-2-methoxycarbonyl-5-methyl-1,10-dioxodec-5-en-2-yl)propanedioic acid has a molecular weight of 402.40 g/mol, XLogP of 1.17, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,10-dimethoxy-2-methoxycarbonyl-5-methyl-1,10-dioxodec-5-en-2-yl)propanedioic acid is sourced from PubChem (CID 88653814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).