bis(13-methyltetradecyl) nonanedioate

C39H76O4 — CID 121387990

IUPACbis(13-methyltetradecyl) nonanedioate
SMILESCC(C)CCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCCC(C)C
InChIInChI=1S/C39H76O4/c1-36(2)30-24-18-13-9-5-7-11-15-22-28-34-42-38(40)32-26-20-17-21-27-33-39(41)43-35-29-23-16-12-8-6-10-14-19-25-31-37(3)4/h36-37H,5-35H2,1-4H3
InChIKeyXIDHHYFZWGPVPD-UHFFFAOYSA-N
MW609.03 g/mol
LogP12.70
Rot. Bonds34

About bis(13-methyltetradecyl) nonanedioate

bis(13-methyltetradecyl) nonanedioate (PubChem CID 121387990) has the molecular formula C39H76O4 and a molecular weight of 609.03 g/mol. Its IUPAC name is bis(13-methyltetradecyl) nonanedioate.

Molecular Properties

Compound Namebis(13-methyltetradecyl) nonanedioate
PubChem CID121387990
Molecular FormulaC39H76O4
Molecular Weight609.03 g/mol
Exact Mass608.57
IUPAC Namebis(13-methyltetradecyl) nonanedioate
SMILESCC(C)CCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCCC(C)C
InChIInChI=1S/C39H76O4/c1-36(2)30-24-18-13-9-5-7-11-15-22-28-34-42-38(40)32-26-20-17-21-27-33-39(41)43-35-29-23-16-12-8-6-10-14-19-25-31-37(3)4/h36-37H,5-35H2,1-4H3
InChIKeyXIDHHYFZWGPVPD-UHFFFAOYSA-N
XLogP12.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.03
LogP ≤ 512.70
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(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
bis(15-methylhexadecyl) nonanedioate
CID 121388169
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439

Frequently Asked Questions

What is the IUPAC name of bis(13-methyltetradecyl) nonanedioate?
The IUPAC name of bis(13-methyltetradecyl) nonanedioate (CID 121387990) is bis(13-methyltetradecyl) nonanedioate.
What is the SMILES notation for bis(13-methyltetradecyl) nonanedioate?
The canonical SMILES for bis(13-methyltetradecyl) nonanedioate is CC(C)CCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCCC(C)C.
What is the InChIKey of bis(13-methyltetradecyl) nonanedioate?
The InChIKey is XIDHHYFZWGPVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O4/c1-36(2)30-24-18-13-9-5-7-11-15-22-28-34-42-38(40)32-26-20-17-21-27-33-39(41)43-35-29-23-16-12-8-6-10-14-19-25-31-37(3)4/h36-37H,5-35H2,1-4H3.
What are the key properties of bis(13-methyltetradecyl) nonanedioate?
bis(13-methyltetradecyl) nonanedioate has a molecular weight of 609.03 g/mol, XLogP of 12.70, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(13-methyltetradecyl) nonanedioate is sourced from PubChem (CID 121387990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).