(4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate

C20H28O3 — CID 14066859

IUPAC(4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate
SMILESCCCCOc1ccc(OC(=O)C2CC=C(CCC)CC2)cc1
InChIInChI=1S/C20H28O3/c1-3-5-15-22-18-11-13-19(14-12-18)23-20(21)17-9-7-16(6-4-2)8-10-17/h7,11-14,17H,3-6,8-10,15H2,1-2H3
InChIKeyZZCOJVBFHMUNDZ-UHFFFAOYSA-N
MW316.44 g/mol
LogP5.30
Rot. Bonds8

About (4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate

(4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate (PubChem CID 14066859) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate
PubChem CID14066859
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate
SMILESCCCCOc1ccc(OC(=O)C2CC=C(CCC)CC2)cc1
InChIInChI=1S/C20H28O3/c1-3-5-15-22-18-11-13-19(14-12-18)23-20(21)17-9-7-16(6-4-2)8-10-17/h7,11-14,17H,3-6,8-10,15H2,1-2H3
InChIKeyZZCOJVBFHMUNDZ-UHFFFAOYSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
CID 15745082
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
[4-(5-decoxypyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate
CID 19734038
bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate
CID 14473790
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate
CID 19734031
(4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 19069952
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
(4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate
CID 18598209
(4-pentoxyphenyl) 6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57092047
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 67884469

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate (CID 14066859) is (4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate is CCCCOc1ccc(OC(=O)C2CC=C(CCC)CC2)cc1.
What is the InChIKey of (4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate?
The InChIKey is ZZCOJVBFHMUNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-3-5-15-22-18-11-13-19(14-12-18)23-20(21)17-9-7-16(6-4-2)8-10-17/h7,11-14,17H,3-6,8-10,15H2,1-2H3.
What are the key properties of (4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate?
(4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 14066859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).