2-ethylhexyl 3-[2-butoxyethoxy(hydroxy)methyl]cyclohexane-1-carboxylate

C22H42O5 — CID 155455206

IUPAC2-ethylhexyl 3-[2-butoxyethoxy(hydroxy)methyl]cyclohexane-1-carboxylate
SMILESCCCCOCCOC(O)C1CCCC(C(=O)OCC(CC)CCCC)C1
InChIInChI=1S/C22H42O5/c1-4-7-10-18(6-3)17-27-22(24)20-12-9-11-19(16-20)21(23)26-15-14-25-13-8-5-2/h18-21,23H,4-17H2,1-3H3
InChIKeyFYXKGIRBKMPUCO-UHFFFAOYSA-N
MW386.57 g/mol
LogP4.70
Rot. Bonds15

About 2-ethylhexyl 3-[2-butoxyethoxy(hydroxy)methyl]cyclohexane-1-carboxylate

2-ethylhexyl 3-[2-butoxyethoxy(hydroxy)methyl]cyclohexane-1-carboxylate (PubChem CID 155455206) has the molecular formula C22H42O5 and a molecular weight of 386.57 g/mol. Its IUPAC name is 2-ethylhexyl 3-[2-butoxyethoxy(hydroxy)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 3-[2-butoxyethoxy(hydroxy)methyl]cyclohexane-1-carboxylate
PubChem CID155455206
Molecular FormulaC22H42O5
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Name2-ethylhexyl 3-[2-butoxyethoxy(hydroxy)methyl]cyclohexane-1-carboxylate
SMILESCCCCOCCOC(O)C1CCCC(C(=O)OCC(CC)CCCC)C1
InChIInChI=1S/C22H42O5/c1-4-7-10-18(6-3)17-27-22(24)20-12-9-11-19(16-20)21(23)26-15-14-25-13-8-5-2/h18-21,23H,4-17H2,1-3H3
InChIKeyFYXKGIRBKMPUCO-UHFFFAOYSA-N
XLogP4.70
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate
CID 155455065
1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate
CID 66984438
2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate
CID 138600539
tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate
CID 174160323
1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate
CID 66984605
2-ethylhexyl 2-methylpiperidine-4-carboxylate
CID 106743792
2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469950
3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983836
3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate
CID 66983795
2-butoxyethyl 3-aminocyclohexane-1-carboxylate
CID 55148657
2-ethylhexyl 6-methylbicyclo[4.1.0]heptane-3-carboxylate
CID 143295957
2-octyldodecyl cyclopentanecarboxylate
CID 141463974

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[2-butoxyethoxy(hydroxy)methyl]cyclohexane-1-carboxylate?
The IUPAC name of 2-ethylhexyl 3-[2-butoxyethoxy(hydroxy)methyl]cyclohexane-1-carboxylate (CID 155455206) is 2-ethylhexyl 3-[2-butoxyethoxy(hydroxy)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 2-ethylhexyl 3-[2-butoxyethoxy(hydroxy)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for 2-ethylhexyl 3-[2-butoxyethoxy(hydroxy)methyl]cyclohexane-1-carboxylate is CCCCOCCOC(O)C1CCCC(C(=O)OCC(CC)CCCC)C1.
What is the InChIKey of 2-ethylhexyl 3-[2-butoxyethoxy(hydroxy)methyl]cyclohexane-1-carboxylate?
The InChIKey is FYXKGIRBKMPUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O5/c1-4-7-10-18(6-3)17-27-22(24)20-12-9-11-19(16-20)21(23)26-15-14-25-13-8-5-2/h18-21,23H,4-17H2,1-3H3.
What are the key properties of 2-ethylhexyl 3-[2-butoxyethoxy(hydroxy)methyl]cyclohexane-1-carboxylate?
2-ethylhexyl 3-[2-butoxyethoxy(hydroxy)methyl]cyclohexane-1-carboxylate has a molecular weight of 386.57 g/mol, XLogP of 4.70, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[2-butoxyethoxy(hydroxy)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 155455206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).