1-O-ethyl 2-O-(2-ethylhexyl) cyclohex-4-ene-1,2-dicarboxylate

C18H30O4 — CID 69474304

IUPAC1-O-ethyl 2-O-(2-ethylhexyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCC(CC)COC(=O)C1CC=CCC1C(=O)OCC
InChIInChI=1S/C18H30O4/c1-4-7-10-14(5-2)13-22-18(20)16-12-9-8-11-15(16)17(19)21-6-3/h8-9,14-16H,4-7,10-13H2,1-3H3
InChIKeyTXRFBLAVPJLGFA-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.89
Rot. Bonds9

About 1-O-ethyl 2-O-(2-ethylhexyl) cyclohex-4-ene-1,2-dicarboxylate

1-O-ethyl 2-O-(2-ethylhexyl) cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 69474304) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-O-ethyl 2-O-(2-ethylhexyl) cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-(2-ethylhexyl) cyclohex-4-ene-1,2-dicarboxylate
PubChem CID69474304
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name1-O-ethyl 2-O-(2-ethylhexyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCC(CC)COC(=O)C1CC=CCC1C(=O)OCC
InChIInChI=1S/C18H30O4/c1-4-7-10-14(5-2)13-22-18(20)16-12-9-8-11-15(16)17(19)21-6-3/h8-9,14-16H,4-7,10-13H2,1-3H3
InChIKeyTXRFBLAVPJLGFA-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-(2-ethylhexyl) cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-(2-ethylhexyl) cyclohex-4-ene-1,2-dicarboxylate (CID 69474304) is 1-O-ethyl 2-O-(2-ethylhexyl) cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-(2-ethylhexyl) cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-(2-ethylhexyl) cyclohex-4-ene-1,2-dicarboxylate is CCCCC(CC)COC(=O)C1CC=CCC1C(=O)OCC.
What is the InChIKey of 1-O-ethyl 2-O-(2-ethylhexyl) cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is TXRFBLAVPJLGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-4-7-10-14(5-2)13-22-18(20)16-12-9-8-11-15(16)17(19)21-6-3/h8-9,14-16H,4-7,10-13H2,1-3H3.
What are the key properties of 1-O-ethyl 2-O-(2-ethylhexyl) cyclohex-4-ene-1,2-dicarboxylate?
1-O-ethyl 2-O-(2-ethylhexyl) cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 310.43 g/mol, XLogP of 3.89, 9 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-(2-ethylhexyl) cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 69474304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).