methyl 2-(3,5-dibutyl-4-hydroxyphenyl)cyclohexane-1-carboxylate

C22H34O3 — CID 20521553

IUPACmethyl 2-(3,5-dibutyl-4-hydroxyphenyl)cyclohexane-1-carboxylate
SMILESCCCCc1cc(C2CCCCC2C(=O)OC)cc(CCCC)c1O
InChIInChI=1S/C22H34O3/c1-4-6-10-16-14-18(15-17(21(16)23)11-7-5-2)19-12-8-9-13-20(19)22(24)25-3/h14-15,19-20,23H,4-13H2,1-3H3
InChIKeyQFSCMGREQPNKHR-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.52
Rot. Bonds8

About methyl 2-(3,5-dibutyl-4-hydroxyphenyl)cyclohexane-1-carboxylate

methyl 2-(3,5-dibutyl-4-hydroxyphenyl)cyclohexane-1-carboxylate (PubChem CID 20521553) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is methyl 2-(3,5-dibutyl-4-hydroxyphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,5-dibutyl-4-hydroxyphenyl)cyclohexane-1-carboxylate
PubChem CID20521553
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Namemethyl 2-(3,5-dibutyl-4-hydroxyphenyl)cyclohexane-1-carboxylate
SMILESCCCCc1cc(C2CCCCC2C(=O)OC)cc(CCCC)c1O
InChIInChI=1S/C22H34O3/c1-4-6-10-16-14-18(15-17(21(16)23)11-7-5-2)19-12-8-9-13-20(19)22(24)25-3/h14-15,19-20,23H,4-13H2,1-3H3
InChIKeyQFSCMGREQPNKHR-UHFFFAOYSA-N
XLogP5.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dibutyl-4-hydroxyphenyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-(3,5-dibutyl-4-hydroxyphenyl)cyclohexane-1-carboxylate (CID 20521553) is methyl 2-(3,5-dibutyl-4-hydroxyphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-(3,5-dibutyl-4-hydroxyphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-(3,5-dibutyl-4-hydroxyphenyl)cyclohexane-1-carboxylate is CCCCc1cc(C2CCCCC2C(=O)OC)cc(CCCC)c1O.
What is the InChIKey of methyl 2-(3,5-dibutyl-4-hydroxyphenyl)cyclohexane-1-carboxylate?
The InChIKey is QFSCMGREQPNKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-4-6-10-16-14-18(15-17(21(16)23)11-7-5-2)19-12-8-9-13-20(19)22(24)25-3/h14-15,19-20,23H,4-13H2,1-3H3.
What are the key properties of methyl 2-(3,5-dibutyl-4-hydroxyphenyl)cyclohexane-1-carboxylate?
methyl 2-(3,5-dibutyl-4-hydroxyphenyl)cyclohexane-1-carboxylate has a molecular weight of 346.51 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dibutyl-4-hydroxyphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 20521553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).