1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate

C20H36O4 — CID 91707008

IUPAC1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C20H36O4/c1-3-5-10-17(4-2)15-23-19(21)13-9-14-20(22)24-16-18-11-7-6-8-12-18/h17-18H,3-16H2,1-2H3
InChIKeyXJNIIKOQPWHGCP-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.04
Rot. Bonds12

About 1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate

1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate (PubChem CID 91707008) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate
PubChem CID91707008
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C20H36O4/c1-3-5-10-17(4-2)15-23-19(21)13-9-14-20(22)24-16-18-11-7-6-8-12-18/h17-18H,3-16H2,1-2H3
InChIKeyXJNIIKOQPWHGCP-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate
CID 91707019
2-ethylhexyl 3-cyclopentylpropanoate
CID 543877
1-O-(cyclohexylmethyl) 3-O-(2-ethylpentyl) propanedioate
CID 142364260
cycloheptylmethyl hexanoate
CID 54549126
cycloheptylmethyl tridecanoate
CID 54548120
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
1-O-(cyclohexylmethyl) 5-O-hexan-3-yl pentanedioate
CID 91707052
2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469950
2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
CID 91184211
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate (CID 91707008) is 1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate is CCCCC(CC)COC(=O)CCCC(=O)OCC1CCCCC1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate?
The InChIKey is XJNIIKOQPWHGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-3-5-10-17(4-2)15-23-19(21)13-9-14-20(22)24-16-18-11-7-6-8-12-18/h17-18H,3-16H2,1-2H3.
What are the key properties of 1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate?
1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate has a molecular weight of 340.50 g/mol, XLogP of 5.04, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate is sourced from PubChem (CID 91707008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).