bis(2-ethylhexyl) 3-ethyltetradecanedioate

C32H62O4 — CID 89440286

IUPACbis(2-ethylhexyl) 3-ethyltetradecanedioate
SMILESCCCCC(CC)COC(=O)CCCCCCCCCCC(CC)CC(=O)OCC(CC)CCCC
InChIInChI=1S/C32H62O4/c1-6-11-21-29(9-4)26-35-31(33)24-20-18-16-14-13-15-17-19-23-28(8-3)25-32(34)36-27-30(10-5)22-12-7-2/h28-30H,6-27H2,1-5H3
InChIKeyMUMAXUPBGMKBII-UHFFFAOYSA-N
MW510.84 g/mol
LogP9.82
Rot. Bonds26

About bis(2-ethylhexyl) 3-ethyltetradecanedioate

bis(2-ethylhexyl) 3-ethyltetradecanedioate (PubChem CID 89440286) has the molecular formula C32H62O4 and a molecular weight of 510.84 g/mol. Its IUPAC name is bis(2-ethylhexyl) 3-ethyltetradecanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 3-ethyltetradecanedioate
PubChem CID89440286
Molecular FormulaC32H62O4
Molecular Weight510.84 g/mol
Exact Mass510.46
IUPAC Namebis(2-ethylhexyl) 3-ethyltetradecanedioate
SMILESCCCCC(CC)COC(=O)CCCCCCCCCCC(CC)CC(=O)OCC(CC)CCCC
InChIInChI=1S/C32H62O4/c1-6-11-21-29(9-4)26-35-31(33)24-20-18-16-14-13-15-17-19-23-28(8-3)25-32(34)36-27-30(10-5)22-12-7-2/h28-30H,6-27H2,1-5H3
InChIKeyMUMAXUPBGMKBII-UHFFFAOYSA-N
XLogP9.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 59.82
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[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid
CID 174745096
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexyl 3-hexylundecanoate
CID 23148711
2-ethylhexyl 6-aminohexanoate
CID 61302097
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
bis(2-ethylhexyl) 3-propan-2-yltridecanedioate
CID 89438972

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 3-ethyltetradecanedioate?
The IUPAC name of bis(2-ethylhexyl) 3-ethyltetradecanedioate (CID 89440286) is bis(2-ethylhexyl) 3-ethyltetradecanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 3-ethyltetradecanedioate?
The canonical SMILES for bis(2-ethylhexyl) 3-ethyltetradecanedioate is CCCCC(CC)COC(=O)CCCCCCCCCCC(CC)CC(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) 3-ethyltetradecanedioate?
The InChIKey is MUMAXUPBGMKBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4/c1-6-11-21-29(9-4)26-35-31(33)24-20-18-16-14-13-15-17-19-23-28(8-3)25-32(34)36-27-30(10-5)22-12-7-2/h28-30H,6-27H2,1-5H3.
What are the key properties of bis(2-ethylhexyl) 3-ethyltetradecanedioate?
bis(2-ethylhexyl) 3-ethyltetradecanedioate has a molecular weight of 510.84 g/mol, XLogP of 9.82, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 3-ethyltetradecanedioate is sourced from PubChem (CID 89440286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).