bis(2-ethylhexyl) 3-propan-2-yltridecanedioate

C32H62O4 — CID 89438972

IUPACbis(2-ethylhexyl) 3-propan-2-yltridecanedioate
SMILESCCCCC(CC)COC(=O)CCCCCCCCCC(CC(=O)OCC(CC)CCCC)C(C)C
InChIInChI=1S/C32H62O4/c1-7-11-20-28(9-3)25-35-31(33)23-19-17-15-13-14-16-18-22-30(27(5)6)24-32(34)36-26-29(10-4)21-12-8-2/h27-30H,7-26H2,1-6H3
InChIKeyMSCVQCDIGZEITG-UHFFFAOYSA-N
MW510.84 g/mol
LogP9.68
Rot. Bonds25

About bis(2-ethylhexyl) 3-propan-2-yltridecanedioate

bis(2-ethylhexyl) 3-propan-2-yltridecanedioate (PubChem CID 89438972) has the molecular formula C32H62O4 and a molecular weight of 510.84 g/mol. Its IUPAC name is bis(2-ethylhexyl) 3-propan-2-yltridecanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 3-propan-2-yltridecanedioate
PubChem CID89438972
Molecular FormulaC32H62O4
Molecular Weight510.84 g/mol
Exact Mass510.46
IUPAC Namebis(2-ethylhexyl) 3-propan-2-yltridecanedioate
SMILESCCCCC(CC)COC(=O)CCCCCCCCCC(CC(=O)OCC(CC)CCCC)C(C)C
InChIInChI=1S/C32H62O4/c1-7-11-20-28(9-3)25-35-31(33)23-19-17-15-13-14-16-18-22-30(27(5)6)24-32(34)36-26-29(10-4)21-12-8-2/h27-30H,7-26H2,1-6H3
InChIKeyMSCVQCDIGZEITG-UHFFFAOYSA-N
XLogP9.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 59.68
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(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid
CID 174745096
9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate
CID 18339168
2-ethylhexyl 6-aminohexanoate
CID 61302097
dibutyl 3-propan-2-ylhexadecanedioate
CID 87117021

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 3-propan-2-yltridecanedioate?
The IUPAC name of bis(2-ethylhexyl) 3-propan-2-yltridecanedioate (CID 89438972) is bis(2-ethylhexyl) 3-propan-2-yltridecanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 3-propan-2-yltridecanedioate?
The canonical SMILES for bis(2-ethylhexyl) 3-propan-2-yltridecanedioate is CCCCC(CC)COC(=O)CCCCCCCCCC(CC(=O)OCC(CC)CCCC)C(C)C.
What is the InChIKey of bis(2-ethylhexyl) 3-propan-2-yltridecanedioate?
The InChIKey is MSCVQCDIGZEITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4/c1-7-11-20-28(9-3)25-35-31(33)23-19-17-15-13-14-16-18-22-30(27(5)6)24-32(34)36-26-29(10-4)21-12-8-2/h27-30H,7-26H2,1-6H3.
What are the key properties of bis(2-ethylhexyl) 3-propan-2-yltridecanedioate?
bis(2-ethylhexyl) 3-propan-2-yltridecanedioate has a molecular weight of 510.84 g/mol, XLogP of 9.68, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 3-propan-2-yltridecanedioate is sourced from PubChem (CID 89438972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).