bis(5-methylhexyl) 2-ethylheptadecanedioate

C33H64O4 — CID 87117297

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

About bis(5-methylhexyl) 2-ethylheptadecanedioate

bis(5-methylhexyl) 2-ethylheptadecanedioate (PubChem CID 87117297) has the molecular formula C33H64O4 and a molecular weight of 524.87 g/mol. Its IUPAC name is bis(5-methylhexyl) 2-ethylheptadecanedioate.

Molecular Properties

Compound Namebis(5-methylhexyl) 2-ethylheptadecanedioate
PubChem CID87117297
Molecular FormulaC33H64O4
Molecular Weight524.87 g/mol
Exact Mass524.48
IUPAC Namebis(5-methylhexyl) 2-ethylheptadecanedioate
SMILESCCC(CCCCCCCCCCCCCCC(=O)OCCCCC(C)C)C(=O)OCCCCC(C)C
InChIInChI=1S/C33H64O4/c1-6-31(33(35)37-28-22-20-24-30(4)5)25-17-15-13-11-9-7-8-10-12-14-16-18-26-32(34)36-27-21-19-23-29(2)3/h29-31H,6-28H2,1-5H3
InChIKeyLTOQCLIHDSNZFU-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(10-methylundecyl) 2-ethylhexanedioate
CID 141285413
bis(4-methylpentyl) 2-ethylnonadecanedioate
CID 87117275
bis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate
CID 89462973
dioctyl 2-ethylpentadecanedioate
CID 87116486
dibutyl 2-ethylnonadecanedioate
CID 87116783
9-methyldecyl 13-methyltetradecanoate
CID 139914399
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105

Frequently Asked Questions

What is the IUPAC name of bis(5-methylhexyl) 2-ethylheptadecanedioate?
The IUPAC name of bis(5-methylhexyl) 2-ethylheptadecanedioate (CID 87117297) is bis(5-methylhexyl) 2-ethylheptadecanedioate.
What is the SMILES notation for bis(5-methylhexyl) 2-ethylheptadecanedioate?
The canonical SMILES for bis(5-methylhexyl) 2-ethylheptadecanedioate is CCC(CCCCCCCCCCCCCCC(=O)OCCCCC(C)C)C(=O)OCCCCC(C)C.
What is the InChIKey of bis(5-methylhexyl) 2-ethylheptadecanedioate?
The InChIKey is LTOQCLIHDSNZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O4/c1-6-31(33(35)37-28-22-20-24-30(4)5)25-17-15-13-11-9-7-8-10-12-14-16-18-26-32(34)36-27-21-19-23-29(2)3/h29-31H,6-28H2,1-5H3.
What are the key properties of bis(5-methylhexyl) 2-ethylheptadecanedioate?
bis(5-methylhexyl) 2-ethylheptadecanedioate 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(5-methylhexyl) 2-ethylheptadecanedioate is sourced from PubChem (CID 87117297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).