propyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate

C29H40O4 — CID 19986652

IUPACpropyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCCCCCCOc1ccc(-c2ccc(C3(O)CCC(C(=O)OCCC)CC3)cc2)cc1
InChIInChI=1S/C29H40O4/c1-3-5-6-7-8-22-32-27-15-11-24(12-16-27)23-9-13-26(14-10-23)29(31)19-17-25(18-20-29)28(30)33-21-4-2/h9-16,25,31H,3-8,17-22H2,1-2H3
InChIKeyFSEWCCAEBBSIIP-UHFFFAOYSA-N
MW452.64 g/mol
LogP7.03
Rot. Bonds12

About propyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate

propyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate (PubChem CID 19986652) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is propyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
PubChem CID19986652
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Namepropyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCCCCCCOc1ccc(-c2ccc(C3(O)CCC(C(=O)OCCC)CC3)cc2)cc1
InChIInChI=1S/C29H40O4/c1-3-5-6-7-8-22-32-27-15-11-24(12-16-27)23-9-13-26(14-10-23)29(31)19-17-25(18-20-29)28(30)33-21-4-2/h9-16,25,31H,3-8,17-22H2,1-2H3
InChIKeyFSEWCCAEBBSIIP-UHFFFAOYSA-N
XLogP7.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
CID 19986843
octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986786
hexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986827
butyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986815
octyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986764
pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate
CID 19986707
ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986715
hexyl 4-(4-ethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986643
propyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986794
[4-(4-butoxyphenyl)-4-hydroxycyclohexyl] propyl carbonate
CID 173400108
octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986842
heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986859

Frequently Asked Questions

What is the IUPAC name of propyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of propyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate (CID 19986652) is propyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for propyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for propyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate is CCCCCCCOc1ccc(-c2ccc(C3(O)CCC(C(=O)OCCC)CC3)cc2)cc1.
What is the InChIKey of propyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is FSEWCCAEBBSIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4/c1-3-5-6-7-8-22-32-27-15-11-24(12-16-27)23-9-13-26(14-10-23)29(31)19-17-25(18-20-29)28(30)33-21-4-2/h9-16,25,31H,3-8,17-22H2,1-2H3.
What are the key properties of propyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate?
propyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 452.64 g/mol, XLogP of 7.03, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 19986652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).