bis(15-methylhexadecyl) nonanedioate

C43H84O4 — CID 121388169

IUPACbis(15-methylhexadecyl) nonanedioate
SMILESCC(C)CCCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C43H84O4/c1-40(2)34-28-22-17-13-9-5-7-11-15-19-26-32-38-46-42(44)36-30-24-21-25-31-37-43(45)47-39-33-27-20-16-12-8-6-10-14-18-23-29-35-41(3)4/h40-41H,5-39H2,1-4H3
InChIKeyQRFFJAYUAIPQOZ-UHFFFAOYSA-N
MW665.14 g/mol
LogP14.26
Rot. Bonds38

About bis(15-methylhexadecyl) nonanedioate

bis(15-methylhexadecyl) nonanedioate (PubChem CID 121388169) has the molecular formula C43H84O4 and a molecular weight of 665.14 g/mol. Its IUPAC name is bis(15-methylhexadecyl) nonanedioate.

Molecular Properties

Compound Namebis(15-methylhexadecyl) nonanedioate
PubChem CID121388169
Molecular FormulaC43H84O4
Molecular Weight665.14 g/mol
Exact Mass664.64
IUPAC Namebis(15-methylhexadecyl) nonanedioate
SMILESCC(C)CCCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C43H84O4/c1-40(2)34-28-22-17-13-9-5-7-11-15-19-26-32-38-46-42(44)36-30-24-21-25-31-37-43(45)47-39-33-27-20-16-12-8-6-10-14-18-23-29-35-41(3)4/h40-41H,5-39H2,1-4H3
InChIKeyQRFFJAYUAIPQOZ-UHFFFAOYSA-N
XLogP14.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.14
LogP ≤ 514.26
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(14-methylpentadecyl) nonanedioate
CID 23368809
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
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439

Frequently Asked Questions

What is the IUPAC name of bis(15-methylhexadecyl) nonanedioate?
The IUPAC name of bis(15-methylhexadecyl) nonanedioate (CID 121388169) is bis(15-methylhexadecyl) nonanedioate.
What is the SMILES notation for bis(15-methylhexadecyl) nonanedioate?
The canonical SMILES for bis(15-methylhexadecyl) nonanedioate is CC(C)CCCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of bis(15-methylhexadecyl) nonanedioate?
The InChIKey is QRFFJAYUAIPQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H84O4/c1-40(2)34-28-22-17-13-9-5-7-11-15-19-26-32-38-46-42(44)36-30-24-21-25-31-37-43(45)47-39-33-27-20-16-12-8-6-10-14-18-23-29-35-41(3)4/h40-41H,5-39H2,1-4H3.
What are the key properties of bis(15-methylhexadecyl) nonanedioate?
bis(15-methylhexadecyl) nonanedioate has a molecular weight of 665.14 g/mol, XLogP of 14.26, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(15-methylhexadecyl) nonanedioate is sourced from PubChem (CID 121388169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).