bis(6-methylheptyl) 3-methylhexadecanedioate

C33H64O4 — CID 87116782

IUPACbis(6-methylheptyl) 3-methylhexadecanedioate
SMILESCC(C)CCCCCOC(=O)CCCCCCCCCCCCC(C)CC(=O)OCCCCCC(C)C
InChIInChI=1S/C33H64O4/c1-29(2)22-16-14-20-26-36-32(34)25-19-13-11-9-7-6-8-10-12-18-24-31(5)28-33(35)37-27-21-15-17-23-30(3)4/h29-31H,6-28H2,1-5H3
InChIKeyJRMNEXYETPXXEQ-UHFFFAOYSA-N
MW524.87 g/mol
LogP10.21
Rot. Bonds27

About bis(6-methylheptyl) 3-methylhexadecanedioate

bis(6-methylheptyl) 3-methylhexadecanedioate (PubChem CID 87116782) has the molecular formula C33H64O4 and a molecular weight of 524.87 g/mol. Its IUPAC name is bis(6-methylheptyl) 3-methylhexadecanedioate.

Molecular Properties

Compound Namebis(6-methylheptyl) 3-methylhexadecanedioate
PubChem CID87116782
Molecular FormulaC33H64O4
Molecular Weight524.87 g/mol
Exact Mass524.48
IUPAC Namebis(6-methylheptyl) 3-methylhexadecanedioate
SMILESCC(C)CCCCCOC(=O)CCCCCCCCCCCCC(C)CC(=O)OCCCCCC(C)C
InChIInChI=1S/C33H64O4/c1-29(2)22-16-14-20-26-36-32(34)25-19-13-11-9-7-6-8-10-12-18-24-31(5)28-33(35)37-27-21-15-17-23-30(3)4/h29-31H,6-28H2,1-5H3
InChIKeyJRMNEXYETPXXEQ-UHFFFAOYSA-N
XLogP10.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 510.21
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(6-methylheptyl) 3-methyltridecanedioate
CID 87116761
10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
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

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptyl) 3-methylhexadecanedioate?
The IUPAC name of bis(6-methylheptyl) 3-methylhexadecanedioate (CID 87116782) is bis(6-methylheptyl) 3-methylhexadecanedioate.
What is the SMILES notation for bis(6-methylheptyl) 3-methylhexadecanedioate?
The canonical SMILES for bis(6-methylheptyl) 3-methylhexadecanedioate is CC(C)CCCCCOC(=O)CCCCCCCCCCCCC(C)CC(=O)OCCCCCC(C)C.
What is the InChIKey of bis(6-methylheptyl) 3-methylhexadecanedioate?
The InChIKey is JRMNEXYETPXXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O4/c1-29(2)22-16-14-20-26-36-32(34)25-19-13-11-9-7-6-8-10-12-18-24-31(5)28-33(35)37-27-21-15-17-23-30(3)4/h29-31H,6-28H2,1-5H3.
What are the key properties of bis(6-methylheptyl) 3-methylhexadecanedioate?
bis(6-methylheptyl) 3-methylhexadecanedioate has a molecular weight of 524.87 g/mol, XLogP of 10.21, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptyl) 3-methylhexadecanedioate is sourced from PubChem (CID 87116782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).