2-O-(2-phenylethyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate

C19H24O4 — CID 91703741

IUPAC2-O-(2-phenylethyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCOC(=O)C1CC=CCC1C(=O)OCCc1ccccc1
InChIInChI=1S/C19H24O4/c1-2-13-22-18(20)16-10-6-7-11-17(16)19(21)23-14-12-15-8-4-3-5-9-15/h3-9,16-17H,2,10-14H2,1H3
InChIKeyOBBNELHLXBIYHJ-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.31
Rot. Bonds7

About 2-O-(2-phenylethyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate

2-O-(2-phenylethyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 91703741) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-O-(2-phenylethyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-phenylethyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate
PubChem CID91703741
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name2-O-(2-phenylethyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCOC(=O)C1CC=CCC1C(=O)OCCc1ccccc1
InChIInChI=1S/C19H24O4/c1-2-13-22-18(20)16-10-6-7-11-17(16)19(21)23-14-12-15-8-4-3-5-9-15/h3-9,16-17H,2,10-14H2,1H3
InChIKeyOBBNELHLXBIYHJ-UHFFFAOYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.31
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 2-O-(2-phenylethyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-phenylethyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate (CID 91703741) is 2-O-(2-phenylethyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-phenylethyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-phenylethyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate is CCCOC(=O)C1CC=CCC1C(=O)OCCc1ccccc1.
What is the InChIKey of 2-O-(2-phenylethyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is OBBNELHLXBIYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-2-13-22-18(20)16-10-6-7-11-17(16)19(21)23-14-12-15-8-4-3-5-9-15/h3-9,16-17H,2,10-14H2,1H3.
What are the key properties of 2-O-(2-phenylethyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate?
2-O-(2-phenylethyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-phenylethyl) 1-O-propyl cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 91703741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).