4,6-bis(methoxycarbonyl)-2,4,6-trimethyltridecanedioic acid

C20H34O8 — CID 22239374

IUPAC4,6-bis(methoxycarbonyl)-2,4,6-trimethyltridecanedioic acid
SMILESCOC(=O)C(C)(CCCCCCC(=O)O)CC(C)(CC(C)C(=O)O)C(=O)OC
InChIInChI=1S/C20H34O8/c1-14(16(23)24)12-20(3,18(26)28-5)13-19(2,17(25)27-4)11-9-7-6-8-10-15(21)22/h14H,6-13H2,1-5H3,(H,21,22)(H,23,24)
InChIKeyFCEUHAMMXRPAQH-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.27
Rot. Bonds14

About 4,6-bis(methoxycarbonyl)-2,4,6-trimethyltridecanedioic acid

4,6-bis(methoxycarbonyl)-2,4,6-trimethyltridecanedioic acid (PubChem CID 22239374) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is 4,6-bis(methoxycarbonyl)-2,4,6-trimethyltridecanedioic acid.

Molecular Properties

Compound Name4,6-bis(methoxycarbonyl)-2,4,6-trimethyltridecanedioic acid
PubChem CID22239374
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Name4,6-bis(methoxycarbonyl)-2,4,6-trimethyltridecanedioic acid
SMILESCOC(=O)C(C)(CCCCCCC(=O)O)CC(C)(CC(C)C(=O)O)C(=O)OC
InChIInChI=1S/C20H34O8/c1-14(16(23)24)12-20(3,18(26)28-5)13-19(2,17(25)27-4)11-9-7-6-8-10-15(21)22/h14H,6-13H2,1-5H3,(H,21,22)(H,23,24)
InChIKeyFCEUHAMMXRPAQH-UHFFFAOYSA-N
XLogP3.27
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(methoxycarbonyl)-2,4,6-trimethyltridecanedioic acid?
The IUPAC name of 4,6-bis(methoxycarbonyl)-2,4,6-trimethyltridecanedioic acid (CID 22239374) is 4,6-bis(methoxycarbonyl)-2,4,6-trimethyltridecanedioic acid.
What is the SMILES notation for 4,6-bis(methoxycarbonyl)-2,4,6-trimethyltridecanedioic acid?
The canonical SMILES for 4,6-bis(methoxycarbonyl)-2,4,6-trimethyltridecanedioic acid is COC(=O)C(C)(CCCCCCC(=O)O)CC(C)(CC(C)C(=O)O)C(=O)OC.
What is the InChIKey of 4,6-bis(methoxycarbonyl)-2,4,6-trimethyltridecanedioic acid?
The InChIKey is FCEUHAMMXRPAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O8/c1-14(16(23)24)12-20(3,18(26)28-5)13-19(2,17(25)27-4)11-9-7-6-8-10-15(21)22/h14H,6-13H2,1-5H3,(H,21,22)(H,23,24).
What are the key properties of 4,6-bis(methoxycarbonyl)-2,4,6-trimethyltridecanedioic acid?
4,6-bis(methoxycarbonyl)-2,4,6-trimethyltridecanedioic acid has a molecular weight of 402.48 g/mol, XLogP of 3.27, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(methoxycarbonyl)-2,4,6-trimethyltridecanedioic acid is sourced from PubChem (CID 22239374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).