8,9-bis(methoxycarbonyl)hexadecanedioic acid

C20H34O8 — CID 88773902

IUPAC8,9-bis(methoxycarbonyl)hexadecanedioic acid
SMILESCOC(=O)C(CCCCCCC(=O)O)C(CCCCCCC(=O)O)C(=O)OC
InChIInChI=1S/C20H34O8/c1-27-19(25)15(11-7-3-5-9-13-17(21)22)16(20(26)28-2)12-8-4-6-10-14-18(23)24/h15-16H,3-14H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyPYLZBIZETXDDOO-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.42
Rot. Bonds17

About 8,9-bis(methoxycarbonyl)hexadecanedioic acid

8,9-bis(methoxycarbonyl)hexadecanedioic acid (PubChem CID 88773902) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is 8,9-bis(methoxycarbonyl)hexadecanedioic acid.

Molecular Properties

Compound Name8,9-bis(methoxycarbonyl)hexadecanedioic acid
PubChem CID88773902
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Name8,9-bis(methoxycarbonyl)hexadecanedioic acid
SMILESCOC(=O)C(CCCCCCC(=O)O)C(CCCCCCC(=O)O)C(=O)OC
InChIInChI=1S/C20H34O8/c1-27-19(25)15(11-7-3-5-9-13-17(21)22)16(20(26)28-2)12-8-4-6-10-14-18(23)24/h15-16H,3-14H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyPYLZBIZETXDDOO-UHFFFAOYSA-N
XLogP3.42
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.42
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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Related Compounds

8,9-bis(methoxycarbonyl)-3,3-dimethylhexadecanedioic acid
CID 139829169
15-hydroxy-16-methoxy-16-oxohexadecanoic acid
CID 71336808
19-methoxy-18-methyl-19-oxononadecanoic acid
CID 89462442
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
dimethyl 2-propan-2-yltetradecanedioate
CID 87116535
methoxymethane;16-methylheptadecanoic acid
CID 175921970
20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid
CID 89462417
16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid
CID 89462751
13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid
CID 89463014
6,12-diaminoheptadecanedioic acid
CID 23455605
2-butan-2-yloctanedioic acid
CID 54043997

Frequently Asked Questions

What is the IUPAC name of 8,9-bis(methoxycarbonyl)hexadecanedioic acid?
The IUPAC name of 8,9-bis(methoxycarbonyl)hexadecanedioic acid (CID 88773902) is 8,9-bis(methoxycarbonyl)hexadecanedioic acid.
What is the SMILES notation for 8,9-bis(methoxycarbonyl)hexadecanedioic acid?
The canonical SMILES for 8,9-bis(methoxycarbonyl)hexadecanedioic acid is COC(=O)C(CCCCCCC(=O)O)C(CCCCCCC(=O)O)C(=O)OC.
What is the InChIKey of 8,9-bis(methoxycarbonyl)hexadecanedioic acid?
The InChIKey is PYLZBIZETXDDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O8/c1-27-19(25)15(11-7-3-5-9-13-17(21)22)16(20(26)28-2)12-8-4-6-10-14-18(23)24/h15-16H,3-14H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 8,9-bis(methoxycarbonyl)hexadecanedioic acid?
8,9-bis(methoxycarbonyl)hexadecanedioic acid has a molecular weight of 402.48 g/mol, XLogP of 3.42, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-bis(methoxycarbonyl)hexadecanedioic acid is sourced from PubChem (CID 88773902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).