bis(5-methyl-2-propylhexyl) 2,5-dimethylhexanedioate

C28H54O4 — CID 138680198

IUPACbis(5-methyl-2-propylhexyl) 2,5-dimethylhexanedioate
SMILESCCCC(CCC(C)C)COC(=O)C(C)CCC(C)C(=O)OCC(CCC)CCC(C)C
InChIInChI=1S/C28H54O4/c1-9-11-25(17-13-21(3)4)19-31-27(29)23(7)15-16-24(8)28(30)32-20-26(12-10-2)18-14-22(5)6/h21-26H,9-20H2,1-8H3
InChIKeyHFWPQDSKQMWZCM-UHFFFAOYSA-N
MW454.74 g/mol
LogP7.83
Rot. Bonds19

About bis(5-methyl-2-propylhexyl) 2,5-dimethylhexanedioate

bis(5-methyl-2-propylhexyl) 2,5-dimethylhexanedioate (PubChem CID 138680198) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is bis(5-methyl-2-propylhexyl) 2,5-dimethylhexanedioate.

Molecular Properties

Compound Namebis(5-methyl-2-propylhexyl) 2,5-dimethylhexanedioate
PubChem CID138680198
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Namebis(5-methyl-2-propylhexyl) 2,5-dimethylhexanedioate
SMILESCCCC(CCC(C)C)COC(=O)C(C)CCC(C)C(=O)OCC(CCC)CCC(C)C
InChIInChI=1S/C28H54O4/c1-9-11-25(17-13-21(3)4)19-31-27(29)23(7)15-16-24(8)28(30)32-20-26(12-10-2)18-14-22(5)6/h21-26H,9-20H2,1-8H3
InChIKeyHFWPQDSKQMWZCM-UHFFFAOYSA-N
XLogP7.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-propylpentyl 2-methylbutanoate
CID 155014190
2-methylpentanoyl 2,5-dimethylhexanoate
CID 174916837
(5-methyl-2-propylhexyl) 16-methylheptadecanoate
CID 152598986
2-methylpropyl 2-propylpentyl carbonate
CID 138486320
2-propylhexyl 2-methylpropanoate
CID 129131557
2-methylpentyl 3-amino-2-methylpropanoate
CID 103284221
methyl 5-(fluoromethyl)-2-methyloctanoate
CID 163222949
2,8-dimethyl-5-propylnonane
CID 57014492
bis(2-hexyldecyl) 2-methylbutanedioate
CID 58805967
2-methylpentyl (2R)-2-amino-4-methylpentanoate
CID 103284088
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate
CID 87594188

Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-2-propylhexyl) 2,5-dimethylhexanedioate?
The IUPAC name of bis(5-methyl-2-propylhexyl) 2,5-dimethylhexanedioate (CID 138680198) is bis(5-methyl-2-propylhexyl) 2,5-dimethylhexanedioate.
What is the SMILES notation for bis(5-methyl-2-propylhexyl) 2,5-dimethylhexanedioate?
The canonical SMILES for bis(5-methyl-2-propylhexyl) 2,5-dimethylhexanedioate is CCCC(CCC(C)C)COC(=O)C(C)CCC(C)C(=O)OCC(CCC)CCC(C)C.
What is the InChIKey of bis(5-methyl-2-propylhexyl) 2,5-dimethylhexanedioate?
The InChIKey is HFWPQDSKQMWZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-9-11-25(17-13-21(3)4)19-31-27(29)23(7)15-16-24(8)28(30)32-20-26(12-10-2)18-14-22(5)6/h21-26H,9-20H2,1-8H3.
What are the key properties of bis(5-methyl-2-propylhexyl) 2,5-dimethylhexanedioate?
bis(5-methyl-2-propylhexyl) 2,5-dimethylhexanedioate has a molecular weight of 454.74 g/mol, XLogP of 7.83, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methyl-2-propylhexyl) 2,5-dimethylhexanedioate is sourced from PubChem (CID 138680198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).