bis(16-methylheptadecyl) pentanedioate

C41H80O4 — CID 22287872

IUPACbis(16-methylheptadecyl) pentanedioate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C41H80O4/c1-38(2)32-27-23-19-15-11-7-5-9-13-17-21-25-29-36-44-40(42)34-31-35-41(43)45-37-30-26-22-18-14-10-6-8-12-16-20-24-28-33-39(3)4/h38-39H,5-37H2,1-4H3
InChIKeyABHDFCVWMDQGSR-UHFFFAOYSA-N
MW637.09 g/mol
LogP13.48
Rot. Bonds36

About bis(16-methylheptadecyl) pentanedioate

bis(16-methylheptadecyl) pentanedioate (PubChem CID 22287872) has the molecular formula C41H80O4 and a molecular weight of 637.09 g/mol. Its IUPAC name is bis(16-methylheptadecyl) pentanedioate.

Molecular Properties

Compound Namebis(16-methylheptadecyl) pentanedioate
PubChem CID22287872
Molecular FormulaC41H80O4
Molecular Weight637.09 g/mol
Exact Mass636.61
IUPAC Namebis(16-methylheptadecyl) pentanedioate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C41H80O4/c1-38(2)32-27-23-19-15-11-7-5-9-13-17-21-25-29-36-44-40(42)34-31-35-41(43)45-37-30-26-22-18-14-10-6-8-12-16-20-24-28-33-39(3)4/h38-39H,5-37H2,1-4H3
InChIKeyABHDFCVWMDQGSR-UHFFFAOYSA-N
XLogP13.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.09
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 bis(16-methylheptadecyl) pentanedioate?
The IUPAC name of bis(16-methylheptadecyl) pentanedioate (CID 22287872) is bis(16-methylheptadecyl) pentanedioate.
What is the SMILES notation for bis(16-methylheptadecyl) pentanedioate?
The canonical SMILES for bis(16-methylheptadecyl) pentanedioate is CC(C)CCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of bis(16-methylheptadecyl) pentanedioate?
The InChIKey is ABHDFCVWMDQGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80O4/c1-38(2)32-27-23-19-15-11-7-5-9-13-17-21-25-29-36-44-40(42)34-31-35-41(43)45-37-30-26-22-18-14-10-6-8-12-16-20-24-28-33-39(3)4/h38-39H,5-37H2,1-4H3.
What are the key properties of bis(16-methylheptadecyl) pentanedioate?
bis(16-methylheptadecyl) pentanedioate has a molecular weight of 637.09 g/mol, XLogP of 13.48, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(16-methylheptadecyl) pentanedioate is sourced from PubChem (CID 22287872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).