[5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate

C23H44O4 — CID 139749095

IUPAC[5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(C)CC(C)COC(=O)C(CC)CCCC
InChIInChI=1S/C23H44O4/c1-7-11-13-20(9-3)22(24)26-16-18(5)15-19(6)17-27-23(25)21(10-4)14-12-8-2/h18-21H,7-17H2,1-6H3
InChIKeyRPWMIQMZCBITMT-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.17
Rot. Bonds16

About [5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate

[5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate (PubChem CID 139749095) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is [5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate.

Molecular Properties

Compound Name[5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate
PubChem CID139749095
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name[5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(C)CC(C)COC(=O)C(CC)CCCC
InChIInChI=1S/C23H44O4/c1-7-11-13-20(9-3)22(24)26-16-18(5)15-19(6)17-27-23(25)21(10-4)14-12-8-2/h18-21H,7-17H2,1-6H3
InChIKeyRPWMIQMZCBITMT-UHFFFAOYSA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
[(2R)-2-hydroxypropyl] (2R)-2-ethylhexanoate
CID 93482323
alumane;2-methylpropyl 2-ethylhexanoate
CID 174410098
2-methylpropyl 2-ethylnonanoate
CID 175297252
[2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate
CID 73416086
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-ethylhexanoate
CID 139595108
2-[2-[(2R)-2-ethylhexanoyl]oxyethoxy]ethyl (2S)-2-ethylhexanoate
CID 92855750
2-pentylundecyl 2-ethylhexanoate
CID 11462797
2-heptylundecyl 2-ethylhexanoate
CID 88536856
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
1-hydroxyethyl 2-ethylhexanoate
CID 22112693

Frequently Asked Questions

What is the IUPAC name of [5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate?
The IUPAC name of [5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate (CID 139749095) is [5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate.
What is the SMILES notation for [5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate?
The canonical SMILES for [5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate is CCCCC(CC)C(=O)OCC(C)CC(C)COC(=O)C(CC)CCCC.
What is the InChIKey of [5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate?
The InChIKey is RPWMIQMZCBITMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-7-11-13-20(9-3)22(24)26-16-18(5)15-19(6)17-27-23(25)21(10-4)14-12-8-2/h18-21H,7-17H2,1-6H3.
What are the key properties of [5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate?
[5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate has a molecular weight of 384.60 g/mol, XLogP of 6.17, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate is sourced from PubChem (CID 139749095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).