methyl 4-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]butanoate

C22H34O3 — CID 158877214

IUPACmethyl 4-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccccc1CCC(C)CC1CCCCC1
InChIInChI=1S/C22H34O3/c1-18(17-19-9-4-3-5-10-19)14-15-20-11-6-7-12-21(20)25-16-8-13-22(23)24-2/h6-7,11-12,18-19H,3-5,8-10,13-17H2,1-2H3
InChIKeyJCOXMTCPADDYNG-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.56
Rot. Bonds10

About methyl 4-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]butanoate

methyl 4-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]butanoate (PubChem CID 158877214) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is methyl 4-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]butanoate
PubChem CID158877214
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Namemethyl 4-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccccc1CCC(C)CC1CCCCC1
InChIInChI=1S/C22H34O3/c1-18(17-19-9-4-3-5-10-19)14-15-20-11-6-7-12-21(20)25-16-8-13-22(23)24-2/h6-7,11-12,18-19H,3-5,8-10,13-17H2,1-2H3
InChIKeyJCOXMTCPADDYNG-UHFFFAOYSA-N
XLogP5.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.56
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

1-(4-cyclohexyl-3-methylbutyl)-2-(cyclopropylmethoxy)benzene
CID 160519985
1-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]-3-methylbutan-2-ol
CID 160819489
1-(4-cyclohexyl-3-methylbutyl)-2-phenylmethoxybenzene
CID 158571667
3-[3-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]propyl]-1H-benzimidazol-2-one
CID 161264480
methyl 4-(2-prop-2-enylphenoxy)butanoate
CID 43608103
cyclopentylmethanol;ethane;methyl 4-(2-hydroxyphenyl)butanoate
CID 144555066
methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate
CID 55189877
methyl 8-[2-[(4-cyclohexylphenyl)methoxy]phenyl]-6-oxooctanoate
CID 59210668
2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate
CID 160894187
methyl 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 107696219
methyl 4-cyclohexylpentanoate
CID 174916606

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]butanoate?
The IUPAC name of methyl 4-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]butanoate (CID 158877214) is methyl 4-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]butanoate.
What is the SMILES notation for methyl 4-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]butanoate?
The canonical SMILES for methyl 4-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]butanoate is COC(=O)CCCOc1ccccc1CCC(C)CC1CCCCC1.
What is the InChIKey of methyl 4-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]butanoate?
The InChIKey is JCOXMTCPADDYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-18(17-19-9-4-3-5-10-19)14-15-20-11-6-7-12-21(20)25-16-8-13-22(23)24-2/h6-7,11-12,18-19H,3-5,8-10,13-17H2,1-2H3.
What are the key properties of methyl 4-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]butanoate?
methyl 4-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]butanoate has a molecular weight of 346.51 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]butanoate is sourced from PubChem (CID 158877214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).