8,9-bis(methoxycarbonyl)-3,3-dimethylhexadecanedioic acid

C22H38O8 — CID 139829169

IUPAC8,9-bis(methoxycarbonyl)-3,3-dimethylhexadecanedioic acid
SMILESCOC(=O)C(CCCCCCC(=O)O)C(CCCCC(C)(C)CC(=O)O)C(=O)OC
InChIInChI=1S/C22H38O8/c1-22(2,15-19(25)26)14-10-9-12-17(21(28)30-4)16(20(27)29-3)11-7-5-6-8-13-18(23)24/h16-17H,5-15H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyYCADJDZXRKFTAI-UHFFFAOYSA-N
MW430.54 g/mol
LogP4.05
Rot. Bonds17

About 8,9-bis(methoxycarbonyl)-3,3-dimethylhexadecanedioic acid

8,9-bis(methoxycarbonyl)-3,3-dimethylhexadecanedioic acid (PubChem CID 139829169) has the molecular formula C22H38O8 and a molecular weight of 430.54 g/mol. Its IUPAC name is 8,9-bis(methoxycarbonyl)-3,3-dimethylhexadecanedioic acid.

Molecular Properties

Compound Name8,9-bis(methoxycarbonyl)-3,3-dimethylhexadecanedioic acid
PubChem CID139829169
Molecular FormulaC22H38O8
Molecular Weight430.54 g/mol
Exact Mass430.26
IUPAC Name8,9-bis(methoxycarbonyl)-3,3-dimethylhexadecanedioic acid
SMILESCOC(=O)C(CCCCCCC(=O)O)C(CCCCC(C)(C)CC(=O)O)C(=O)OC
InChIInChI=1S/C22H38O8/c1-22(2,15-19(25)26)14-10-9-12-17(21(28)30-4)16(20(27)29-3)11-7-5-6-8-13-18(23)24/h16-17H,5-15H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyYCADJDZXRKFTAI-UHFFFAOYSA-N
XLogP4.05
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.05
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)hexadecanedioic acid
CID 88773902
7,7,14-trimethylpentadecanoic acid
CID 91490028
15-hydroxy-16-methoxy-16-oxohexadecanoic acid
CID 71336808
19-methoxy-18-methyl-19-oxononadecanoic acid
CID 89462442
hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
14-(1-hydroxyethoxy)-3,3,14-trimethylpentadecanoic acid
CID 89041280
7-methoxy-3,3-dimethylheptanoic acid
CID 104650863
3,3-dimethylnonanoic acid
CID 5282685
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
9-methoxy-8,8-dimethyl-9-oxononanoic acid
CID 156679792
6,6-dimethylheptanoic acid;7-methyloctanoic acid
CID 158485923
2-butan-2-yloctanedioic acid
CID 54043997

Frequently Asked Questions

What is the IUPAC name of 8,9-bis(methoxycarbonyl)-3,3-dimethylhexadecanedioic acid?
The IUPAC name of 8,9-bis(methoxycarbonyl)-3,3-dimethylhexadecanedioic acid (CID 139829169) is 8,9-bis(methoxycarbonyl)-3,3-dimethylhexadecanedioic acid.
What is the SMILES notation for 8,9-bis(methoxycarbonyl)-3,3-dimethylhexadecanedioic acid?
The canonical SMILES for 8,9-bis(methoxycarbonyl)-3,3-dimethylhexadecanedioic acid is COC(=O)C(CCCCCCC(=O)O)C(CCCCC(C)(C)CC(=O)O)C(=O)OC.
What is the InChIKey of 8,9-bis(methoxycarbonyl)-3,3-dimethylhexadecanedioic acid?
The InChIKey is YCADJDZXRKFTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O8/c1-22(2,15-19(25)26)14-10-9-12-17(21(28)30-4)16(20(27)29-3)11-7-5-6-8-13-18(23)24/h16-17H,5-15H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 8,9-bis(methoxycarbonyl)-3,3-dimethylhexadecanedioic acid?
8,9-bis(methoxycarbonyl)-3,3-dimethylhexadecanedioic acid has a molecular weight of 430.54 g/mol, XLogP of 4.05, 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)-3,3-dimethylhexadecanedioic acid is sourced from PubChem (CID 139829169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).