bis(14-methylpentadecyl) nonanedioate

C41H80O4 — CID 23368809

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

About bis(14-methylpentadecyl) nonanedioate

bis(14-methylpentadecyl) nonanedioate (PubChem CID 23368809) has the molecular formula C41H80O4 and a molecular weight of 637.09 g/mol. Its IUPAC name is bis(14-methylpentadecyl) nonanedioate.

Molecular Properties

Compound Namebis(14-methylpentadecyl) nonanedioate
PubChem CID23368809
Molecular FormulaC41H80O4
Molecular Weight637.09 g/mol
Exact Mass636.61
IUPAC Namebis(14-methylpentadecyl) nonanedioate
SMILESCC(C)CCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C41H80O4/c1-38(2)32-26-20-15-11-7-5-9-13-17-24-30-36-44-40(42)34-28-22-19-23-29-35-41(43)45-37-31-25-18-14-10-6-8-12-16-21-27-33-39(3)4/h38-39H,5-37H2,1-4H3
InChIKeyQDHASCNUEFDCNT-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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Related Compounds

10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(18-methylnonadecyl) dodecanedioate
CID 57370184
bis(15-methylhexadecyl) nonanedioate
CID 121388169
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439

Frequently Asked Questions

What is the IUPAC name of bis(14-methylpentadecyl) nonanedioate?
The IUPAC name of bis(14-methylpentadecyl) nonanedioate (CID 23368809) is bis(14-methylpentadecyl) nonanedioate.
What is the SMILES notation for bis(14-methylpentadecyl) nonanedioate?
The canonical SMILES for bis(14-methylpentadecyl) nonanedioate is CC(C)CCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C.
What is the InChIKey of bis(14-methylpentadecyl) nonanedioate?
The InChIKey is QDHASCNUEFDCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80O4/c1-38(2)32-26-20-15-11-7-5-9-13-17-24-30-36-44-40(42)34-28-22-19-23-29-35-41(43)45-37-31-25-18-14-10-6-8-12-16-21-27-33-39(3)4/h38-39H,5-37H2,1-4H3.
What are the key properties of bis(14-methylpentadecyl) nonanedioate?
bis(14-methylpentadecyl) nonanedioate 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(14-methylpentadecyl) nonanedioate is sourced from PubChem (CID 23368809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).