1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate

C19H34O4 — CID 66984605

IUPAC1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate
SMILESCCCCC(CC)COC(=O)C1CCC(C(=O)OC(C)C)CC1
InChIInChI=1S/C19H34O4/c1-5-7-8-15(6-2)13-22-18(20)16-9-11-17(12-10-16)19(21)23-14(3)4/h14-17H,5-13H2,1-4H3
InChIKeyARPZQFGRXGNMCP-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.50
Rot. Bonds9

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

1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate (PubChem CID 66984605) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate
PubChem CID66984605
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate
SMILESCCCCC(CC)COC(=O)C1CCC(C(=O)OC(C)C)CC1
InChIInChI=1S/C19H34O4/c1-5-7-8-15(6-2)13-22-18(20)16-9-11-17(12-10-16)19(21)23-14(3)4/h14-17H,5-13H2,1-4H3
InChIKeyARPZQFGRXGNMCP-UHFFFAOYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate
CID 138600539
1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate
CID 155455065
tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate
CID 174160323
4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 90870155
4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate
CID 91412233
2-ethylhexyl 2-methylpiperidine-4-carboxylate
CID 106743792
1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate
CID 66984438
2-octyldodecyl cyclopentanecarboxylate
CID 141463974
propan-2-yl 4-butylcyclohexane-1-carboxylate
CID 60643355
propan-2-yl cyclopropanecarboxylate
CID 550170
bis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate
CID 139559591
2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate
CID 54759486

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate?
The IUPAC name of 1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate (CID 66984605) is 1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate is CCCCC(CC)COC(=O)C1CCC(C(=O)OC(C)C)CC1.
What is the InChIKey of 1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate?
The InChIKey is ARPZQFGRXGNMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-5-7-8-15(6-2)13-22-18(20)16-9-11-17(12-10-16)19(21)23-14(3)4/h14-17H,5-13H2,1-4H3.
What are the key properties of 1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate?
1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate has a molecular weight of 326.48 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 66984605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).