1-O-ethyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate

C19H24O4 — CID 91710006

IUPAC1-O-ethyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CC=CCC1C(=O)OCCCc1ccccc1
InChIInChI=1S/C19H24O4/c1-2-22-18(20)16-12-6-7-13-17(16)19(21)23-14-8-11-15-9-4-3-5-10-15/h3-7,9-10,16-17H,2,8,11-14H2,1H3
InChIKeyIIFLFIBYMGAWNO-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.31
Rot. Bonds7

About 1-O-ethyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate

1-O-ethyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 91710006) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-O-ethyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate
PubChem CID91710006
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name1-O-ethyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CC=CCC1C(=O)OCCCc1ccccc1
InChIInChI=1S/C19H24O4/c1-2-22-18(20)16-12-6-7-13-17(16)19(21)23-14-8-11-15-9-4-3-5-10-15/h3-7,9-10,16-17H,2,8,11-14H2,1H3
InChIKeyIIFLFIBYMGAWNO-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Phenylethyl 2-methylbutyrate
CID 520148
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Phenethyl isobutyrate
CID 7655
3-Phenylpropyl isobutyrate
CID 7662
Phenylethyl isovalerate
CID 8792
Ethyl 3-phenylpropionate
CID 16237
3-Phenylpropyl acetate
CID 31226
Isobutyl phenylacetate
CID 60998
Phenethyl valerate
CID 81964

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate (CID 91710006) is 1-O-ethyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate is CCOC(=O)C1CC=CCC1C(=O)OCCCc1ccccc1.
What is the InChIKey of 1-O-ethyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is IIFLFIBYMGAWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-2-22-18(20)16-12-6-7-13-17(16)19(21)23-14-8-11-15-9-4-3-5-10-15/h3-7,9-10,16-17H,2,8,11-14H2,1H3.
What are the key properties of 1-O-ethyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate?
1-O-ethyl 2-O-(3-phenylpropyl) 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 1-O-ethyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 91710006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).