1-O-ethyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate

C13H22O4 — CID 66983448

IUPAC1-O-ethyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate
SMILESCCOC(=O)C1CCCCC1C(=O)OC(C)C
InChIInChI=1S/C13H22O4/c1-4-16-12(14)10-7-5-6-8-11(10)13(15)17-9(2)3/h9-11H,4-8H2,1-3H3
InChIKeySRBJOBVOYKMWDX-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.31
Rot. Bonds4

About 1-O-ethyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate

1-O-ethyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate (PubChem CID 66983448) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-O-ethyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate
PubChem CID66983448
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-O-ethyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate
SMILESCCOC(=O)C1CCCCC1C(=O)OC(C)C
InChIInChI=1S/C13H22O4/c1-4-16-12(14)10-7-5-6-8-11(10)13(15)17-9(2)3/h9-11H,4-8H2,1-3H3
InChIKeySRBJOBVOYKMWDX-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate (CID 66983448) is 1-O-ethyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate is CCOC(=O)C1CCCCC1C(=O)OC(C)C.
What is the InChIKey of 1-O-ethyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate?
The InChIKey is SRBJOBVOYKMWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-16-12(14)10-7-5-6-8-11(10)13(15)17-9(2)3/h9-11H,4-8H2,1-3H3.
What are the key properties of 1-O-ethyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate?
1-O-ethyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate has a molecular weight of 242.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-propan-2-yl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 66983448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).