2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate

C24H46O4 — CID 138600539

IUPAC2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate
SMILESCCCCC(CC)COC(=O)C1CCC([C@H](O)OCC(CC)CCCC)CC1
InChIInChI=1S/C24H46O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h19-23,25H,5-18H2,1-4H3/t19?,20?,21?,22?,23-/m1/s1
InChIKeyUVDPEMLZDGUIET-PMNLSXDQSA-N
MW398.63 g/mol
LogP6.10
Rot. Bonds15

About 2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate

2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate (PubChem CID 138600539) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate
PubChem CID138600539
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate
SMILESCCCCC(CC)COC(=O)C1CCC([C@H](O)OCC(CC)CCCC)CC1
InChIInChI=1S/C24H46O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h19-23,25H,5-18H2,1-4H3/t19?,20?,21?,22?,23-/m1/s1
InChIKeyUVDPEMLZDGUIET-PMNLSXDQSA-N
XLogP6.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate
CID 66984605
1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate
CID 155455065
2-ethylhexyl 3-[2-butoxyethoxy(hydroxy)methyl]cyclohexane-1-carboxylate
CID 155455206
tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate
CID 174160323
2-ethylhexyl 2-methylpiperidine-4-carboxylate
CID 106743792
2-ethylhexyl 6-methylbicyclo[4.1.0]heptane-3-carboxylate
CID 143295957
1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate
CID 66984438
2-octyldodecyl cyclopentanecarboxylate
CID 141463974
bis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate
CID 139559591
2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate
CID 54759486
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
2-(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 71034166

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate?
The IUPAC name of 2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate (CID 138600539) is 2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for 2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate is CCCCC(CC)COC(=O)C1CCC([C@H](O)OCC(CC)CCCC)CC1.
What is the InChIKey of 2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate?
The InChIKey is UVDPEMLZDGUIET-PMNLSXDQSA-N. The full InChI is InChI=1S/C24H46O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h19-23,25H,5-18H2,1-4H3/t19?,20?,21?,22?,23-/m1/s1.
What are the key properties of 2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate?
2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate has a molecular weight of 398.63 g/mol, XLogP of 6.10, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 138600539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).