bis(5-methylhexyl) 4-methylicosanedioate

C35H68O4 — CID 87117608

IUPACbis(5-methylhexyl) 4-methylicosanedioate
SMILESCC(C)CCCCOC(=O)CCCCCCCCCCCCCCCC(C)CCC(=O)OCCCCC(C)C
InChIInChI=1S/C35H68O4/c1-31(2)23-19-21-29-38-34(36)26-18-16-14-12-10-8-6-7-9-11-13-15-17-25-33(5)27-28-35(37)39-30-22-20-24-32(3)4/h31-33H,6-30H2,1-5H3
InChIKeyYVKYYGBNHILAQY-UHFFFAOYSA-N
MW552.93 g/mol
LogP10.99
Rot. Bonds29

About bis(5-methylhexyl) 4-methylicosanedioate

bis(5-methylhexyl) 4-methylicosanedioate (PubChem CID 87117608) has the molecular formula C35H68O4 and a molecular weight of 552.93 g/mol. Its IUPAC name is bis(5-methylhexyl) 4-methylicosanedioate.

Molecular Properties

Compound Namebis(5-methylhexyl) 4-methylicosanedioate
PubChem CID87117608
Molecular FormulaC35H68O4
Molecular Weight552.93 g/mol
Exact Mass552.51
IUPAC Namebis(5-methylhexyl) 4-methylicosanedioate
SMILESCC(C)CCCCOC(=O)CCCCCCCCCCCCCCCC(C)CCC(=O)OCCCCC(C)C
InChIInChI=1S/C35H68O4/c1-31(2)23-19-21-29-38-34(36)26-18-16-14-12-10-8-6-7-9-11-13-15-17-25-33(5)27-28-35(37)39-30-22-20-24-32(3)4/h31-33H,6-30H2,1-5H3
InChIKeyYVKYYGBNHILAQY-UHFFFAOYSA-N
XLogP10.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 510.99
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

bis(5-methylhexyl) 4-methylpentadecanedioate
CID 87116490
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
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
10-methylundecyl 9-methyldecanoate
CID 139914472
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(18-methylnonadecyl) dodecanedioate
CID 57370184

Frequently Asked Questions

What is the IUPAC name of bis(5-methylhexyl) 4-methylicosanedioate?
The IUPAC name of bis(5-methylhexyl) 4-methylicosanedioate (CID 87117608) is bis(5-methylhexyl) 4-methylicosanedioate.
What is the SMILES notation for bis(5-methylhexyl) 4-methylicosanedioate?
The canonical SMILES for bis(5-methylhexyl) 4-methylicosanedioate is CC(C)CCCCOC(=O)CCCCCCCCCCCCCCCC(C)CCC(=O)OCCCCC(C)C.
What is the InChIKey of bis(5-methylhexyl) 4-methylicosanedioate?
The InChIKey is YVKYYGBNHILAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68O4/c1-31(2)23-19-21-29-38-34(36)26-18-16-14-12-10-8-6-7-9-11-13-15-17-25-33(5)27-28-35(37)39-30-22-20-24-32(3)4/h31-33H,6-30H2,1-5H3.
What are the key properties of bis(5-methylhexyl) 4-methylicosanedioate?
bis(5-methylhexyl) 4-methylicosanedioate has a molecular weight of 552.93 g/mol, XLogP of 10.99, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methylhexyl) 4-methylicosanedioate is sourced from PubChem (CID 87117608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).