1-O-butyl 4-O-[4-[4-(2-methylbutoxy)phenyl]phenyl] cyclohexane-1,4-dicarboxylate

C29H38O5 — CID 14716777

IUPAC1-O-butyl 4-O-[4-[4-(2-methylbutoxy)phenyl]phenyl] cyclohexane-1,4-dicarboxylate
SMILESCCCCOC(=O)C1CCC(C(=O)Oc2ccc(-c3ccc(OCC(C)CC)cc3)cc2)CC1
InChIInChI=1S/C29H38O5/c1-4-6-19-32-28(30)24-7-9-25(10-8-24)29(31)34-27-17-13-23(14-18-27)22-11-15-26(16-12-22)33-20-21(3)5-2/h11-18,21,24-25H,4-10,19-20H2,1-3H3
InChIKeyLHAXXOZXCSYILT-UHFFFAOYSA-N
MW466.62 g/mol
LogP6.83
Rot. Bonds11

About 1-O-butyl 4-O-[4-[4-(2-methylbutoxy)phenyl]phenyl] cyclohexane-1,4-dicarboxylate

1-O-butyl 4-O-[4-[4-(2-methylbutoxy)phenyl]phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 14716777) has the molecular formula C29H38O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is 1-O-butyl 4-O-[4-[4-(2-methylbutoxy)phenyl]phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 4-O-[4-[4-(2-methylbutoxy)phenyl]phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID14716777
Molecular FormulaC29H38O5
Molecular Weight466.62 g/mol
Exact Mass466.27
IUPAC Name1-O-butyl 4-O-[4-[4-(2-methylbutoxy)phenyl]phenyl] cyclohexane-1,4-dicarboxylate
SMILESCCCCOC(=O)C1CCC(C(=O)Oc2ccc(-c3ccc(OCC(C)CC)cc3)cc2)CC1
InChIInChI=1S/C29H38O5/c1-4-6-19-32-28(30)24-7-9-25(10-8-24)29(31)34-27-17-13-23(14-18-27)22-11-15-26(16-12-22)33-20-21(3)5-2/h11-18,21,24-25H,4-10,19-20H2,1-3H3
InChIKeyLHAXXOZXCSYILT-UHFFFAOYSA-N
XLogP6.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
[(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate
CID 70387000
4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate
CID 14473778
[(2S)-2-methylbutyl] 4-[4-(3-pentylcyclobutanecarbonyl)oxyphenyl]benzoate
CID 14548846
11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 101004555
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-(2-methylbutoxy)phenyl] propanoate
CID 174669628
hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
CID 19986843
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[2-(4-fluorophenyl)phenyl] 4-[4-(2-methylbutoxy)phenyl]cyclohexane-1-carboxylate
CID 70499591

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-[4-[4-(2-methylbutoxy)phenyl]phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 1-O-butyl 4-O-[4-[4-(2-methylbutoxy)phenyl]phenyl] cyclohexane-1,4-dicarboxylate (CID 14716777) is 1-O-butyl 4-O-[4-[4-(2-methylbutoxy)phenyl]phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-butyl 4-O-[4-[4-(2-methylbutoxy)phenyl]phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 1-O-butyl 4-O-[4-[4-(2-methylbutoxy)phenyl]phenyl] cyclohexane-1,4-dicarboxylate is CCCCOC(=O)C1CCC(C(=O)Oc2ccc(-c3ccc(OCC(C)CC)cc3)cc2)CC1.
What is the InChIKey of 1-O-butyl 4-O-[4-[4-(2-methylbutoxy)phenyl]phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is LHAXXOZXCSYILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O5/c1-4-6-19-32-28(30)24-7-9-25(10-8-24)29(31)34-27-17-13-23(14-18-27)22-11-15-26(16-12-22)33-20-21(3)5-2/h11-18,21,24-25H,4-10,19-20H2,1-3H3.
What are the key properties of 1-O-butyl 4-O-[4-[4-(2-methylbutoxy)phenyl]phenyl] cyclohexane-1,4-dicarboxylate?
1-O-butyl 4-O-[4-[4-(2-methylbutoxy)phenyl]phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 466.62 g/mol, XLogP of 6.83, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-[4-[4-(2-methylbutoxy)phenyl]phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 14716777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).