2-butoxycarbonyl-2-hexadecylpropanedioic acid

C24H44O6 — CID 54382943

IUPAC2-butoxycarbonyl-2-hexadecylpropanedioic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)(C(=O)O)C(=O)OCCCC
InChIInChI=1S/C24H44O6/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24(21(25)26,22(27)28)23(29)30-20-6-4-2/h3-20H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyVBFRJSGSZOSZQA-UHFFFAOYSA-N
MW428.61 g/mol
LogP6.36
Rot. Bonds21

About 2-butoxycarbonyl-2-hexadecylpropanedioic acid

2-butoxycarbonyl-2-hexadecylpropanedioic acid (PubChem CID 54382943) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is 2-butoxycarbonyl-2-hexadecylpropanedioic acid.

Molecular Properties

Compound Name2-butoxycarbonyl-2-hexadecylpropanedioic acid
PubChem CID54382943
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name2-butoxycarbonyl-2-hexadecylpropanedioic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)(C(=O)O)C(=O)OCCCC
InChIInChI=1S/C24H44O6/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24(21(25)26,22(27)28)23(29)30-20-6-4-2/h3-20H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyVBFRJSGSZOSZQA-UHFFFAOYSA-N
XLogP6.36
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxycarbonyl-2-hexadecylpropanedioic acid?
The IUPAC name of 2-butoxycarbonyl-2-hexadecylpropanedioic acid (CID 54382943) is 2-butoxycarbonyl-2-hexadecylpropanedioic acid.
What is the SMILES notation for 2-butoxycarbonyl-2-hexadecylpropanedioic acid?
The canonical SMILES for 2-butoxycarbonyl-2-hexadecylpropanedioic acid is CCCCCCCCCCCCCCCCC(C(=O)O)(C(=O)O)C(=O)OCCCC.
What is the InChIKey of 2-butoxycarbonyl-2-hexadecylpropanedioic acid?
The InChIKey is VBFRJSGSZOSZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24(21(25)26,22(27)28)23(29)30-20-6-4-2/h3-20H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-butoxycarbonyl-2-hexadecylpropanedioic acid?
2-butoxycarbonyl-2-hexadecylpropanedioic acid has a molecular weight of 428.61 g/mol, XLogP of 6.36, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonyl-2-hexadecylpropanedioic acid is sourced from PubChem (CID 54382943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).