1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate

C22H40O5 — CID 155455065

IUPAC1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate
SMILESCCCCOCCOC(=O)C1CCC(C(=O)OCC(CC)CCCC)CC1
InChIInChI=1S/C22H40O5/c1-4-7-9-18(6-3)17-27-22(24)20-12-10-19(11-13-20)21(23)26-16-15-25-14-8-5-2/h18-20H,4-17H2,1-3H3
InChIKeyGMMPWBYQNYTKAJ-UHFFFAOYSA-N
MW384.56 g/mol
LogP4.91
Rot. Bonds14

About 1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate

1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate (PubChem CID 155455065) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is 1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate
PubChem CID155455065
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Name1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate
SMILESCCCCOCCOC(=O)C1CCC(C(=O)OCC(CC)CCCC)CC1
InChIInChI=1S/C22H40O5/c1-4-7-9-18(6-3)17-27-22(24)20-12-10-19(11-13-20)21(23)26-16-15-25-14-8-5-2/h18-20H,4-17H2,1-3H3
InChIKeyGMMPWBYQNYTKAJ-UHFFFAOYSA-N
XLogP4.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate
CID 66984605
2-ethylhexyl 3-[2-butoxyethoxy(hydroxy)methyl]cyclohexane-1-carboxylate
CID 155455206
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) 3-O-hexyl cyclohexane-1,3-dicarboxylate
CID 66984438
1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate
CID 141478579
bis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate
CID 139559591
2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469950
2-ethylhexyl 2-methylpiperidine-4-carboxylate
CID 106743792
2-octyldodecyl cyclopentanecarboxylate
CID 141463974
2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate
CID 88869563
2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
CID 91184211

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate (CID 155455065) is 1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate is CCCCOCCOC(=O)C1CCC(C(=O)OCC(CC)CCCC)CC1.
What is the InChIKey of 1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is GMMPWBYQNYTKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O5/c1-4-7-9-18(6-3)17-27-22(24)20-12-10-19(11-13-20)21(23)26-16-15-25-14-8-5-2/h18-20H,4-17H2,1-3H3.
What are the key properties of 1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate?
1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 384.56 g/mol, XLogP of 4.91, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 155455065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).