propyl 4-[4-(4-pentoxyphenyl)phenyl]cyclohexene-1-carboxylate

C27H34O3 — CID 19986788

IUPACpropyl 4-[4-(4-pentoxyphenyl)phenyl]cyclohexene-1-carboxylate
SMILESCCCCCOc1ccc(-c2ccc(C3CC=C(C(=O)OCCC)CC3)cc2)cc1
InChIInChI=1S/C27H34O3/c1-3-5-6-20-29-26-17-15-24(16-18-26)22-9-7-21(8-10-22)23-11-13-25(14-12-23)27(28)30-19-4-2/h7-10,13,15-18,23H,3-6,11-12,14,19-20H2,1-2H3
InChIKeyCABSFCIIPDQBHN-UHFFFAOYSA-N
MW406.57 g/mol
LogP7.07
Rot. Bonds10

About propyl 4-[4-(4-pentoxyphenyl)phenyl]cyclohexene-1-carboxylate

propyl 4-[4-(4-pentoxyphenyl)phenyl]cyclohexene-1-carboxylate (PubChem CID 19986788) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is propyl 4-[4-(4-pentoxyphenyl)phenyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[4-(4-pentoxyphenyl)phenyl]cyclohexene-1-carboxylate
PubChem CID19986788
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Namepropyl 4-[4-(4-pentoxyphenyl)phenyl]cyclohexene-1-carboxylate
SMILESCCCCCOc1ccc(-c2ccc(C3CC=C(C(=O)OCCC)CC3)cc2)cc1
InChIInChI=1S/C27H34O3/c1-3-5-6-20-29-26-17-15-24(16-18-26)22-9-7-21(8-10-22)23-11-13-25(14-12-23)27(28)30-19-4-2/h7-10,13,15-18,23H,3-6,11-12,14,19-20H2,1-2H3
InChIKeyCABSFCIIPDQBHN-UHFFFAOYSA-N
XLogP7.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxyphenyl)cyclohexene-1-carboxylic acid
CID 82295233
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
2-[4-[4-[4-(2-hydroxyethoxy)phenyl]cyclohex-3-en-1-yl]phenoxy]ethanol
CID 67512320
pentyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate
CID 19986876
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
propyl 4-butoxybenzoate
CID 43389566
methyl 4-[4-(4-propylcyclohexyl)phenyl]cyclohexene-1-carboxylate
CID 19986650
[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623567

Frequently Asked Questions

What is the IUPAC name of propyl 4-[4-(4-pentoxyphenyl)phenyl]cyclohexene-1-carboxylate?
The IUPAC name of propyl 4-[4-(4-pentoxyphenyl)phenyl]cyclohexene-1-carboxylate (CID 19986788) is propyl 4-[4-(4-pentoxyphenyl)phenyl]cyclohexene-1-carboxylate.
What is the SMILES notation for propyl 4-[4-(4-pentoxyphenyl)phenyl]cyclohexene-1-carboxylate?
The canonical SMILES for propyl 4-[4-(4-pentoxyphenyl)phenyl]cyclohexene-1-carboxylate is CCCCCOc1ccc(-c2ccc(C3CC=C(C(=O)OCCC)CC3)cc2)cc1.
What is the InChIKey of propyl 4-[4-(4-pentoxyphenyl)phenyl]cyclohexene-1-carboxylate?
The InChIKey is CABSFCIIPDQBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3/c1-3-5-6-20-29-26-17-15-24(16-18-26)22-9-7-21(8-10-22)23-11-13-25(14-12-23)27(28)30-19-4-2/h7-10,13,15-18,23H,3-6,11-12,14,19-20H2,1-2H3.
What are the key properties of propyl 4-[4-(4-pentoxyphenyl)phenyl]cyclohexene-1-carboxylate?
propyl 4-[4-(4-pentoxyphenyl)phenyl]cyclohexene-1-carboxylate has a molecular weight of 406.57 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[4-(4-pentoxyphenyl)phenyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 19986788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).