(3,5-dicyclohexyl-4-hydroxyphenyl) propanoate

C21H30O3 — CID 57050689

IUPAC(3,5-dicyclohexyl-4-hydroxyphenyl) propanoate
SMILESCCC(=O)Oc1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1
InChIInChI=1S/C21H30O3/c1-2-20(22)24-17-13-18(15-9-5-3-6-10-15)21(23)19(14-17)16-11-7-4-8-12-16/h13-16,23H,2-12H2,1H3
InChIKeyVYBCIBCNXKIATK-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.80
Rot. Bonds4

About (3,5-dicyclohexyl-4-hydroxyphenyl) propanoate

(3,5-dicyclohexyl-4-hydroxyphenyl) propanoate (PubChem CID 57050689) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (3,5-dicyclohexyl-4-hydroxyphenyl) propanoate.

Molecular Properties

Compound Name(3,5-dicyclohexyl-4-hydroxyphenyl) propanoate
PubChem CID57050689
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(3,5-dicyclohexyl-4-hydroxyphenyl) propanoate
SMILESCCC(=O)Oc1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1
InChIInChI=1S/C21H30O3/c1-2-20(22)24-17-13-18(15-9-5-3-6-10-15)21(23)19(14-17)16-11-7-4-8-12-16/h13-16,23H,2-12H2,1H3
InChIKeyVYBCIBCNXKIATK-UHFFFAOYSA-N
XLogP5.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol
CID 145222874
4-amino-2,6-dicyclohexylphenol
CID 18959879
2,6-dicyclohexyl-4-[1-(3,5-dicyclohexyl-4-hydroxyphenyl)hexyl]phenol
CID 139824988
3-(3,5-dicyclohexyl-4-hydroxyphenyl)-N'-[3-(3,5-dicyclohexyl-4-hydroxyphenyl)propanoyl]propanehydrazide
CID 154419209
3-(3,5-dicyclohexyl-4-hydroxyphenyl)prop-2-ynoic acid
CID 141043472
5-butan-2-yl-3-cyclohexyl-2-hydroxybenzoic acid
CID 151162451
2,6-dicyclohexyl-4-[1-(3,5-dicyclohexyl-4-hydroxyphenyl)heptyl]phenol
CID 139824888
[3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate
CID 90950258
2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-7-yl propanoate
CID 54490823
[2,4-di(cyclooctyl)phenyl] 3,5-di(cyclooctyl)-4-hydroxybenzoate
CID 21424395
2,6-dicyclohexyl-4-[3-(3,5-dicyclohexyl-4-hydroxyphenyl)heptan-3-yl]phenol
CID 139825067
ethyl 5-cyclohexyl-4-hydroxy-2-methylbenzoate
CID 155685861

Frequently Asked Questions

What is the IUPAC name of (3,5-dicyclohexyl-4-hydroxyphenyl) propanoate?
The IUPAC name of (3,5-dicyclohexyl-4-hydroxyphenyl) propanoate (CID 57050689) is (3,5-dicyclohexyl-4-hydroxyphenyl) propanoate.
What is the SMILES notation for (3,5-dicyclohexyl-4-hydroxyphenyl) propanoate?
The canonical SMILES for (3,5-dicyclohexyl-4-hydroxyphenyl) propanoate is CCC(=O)Oc1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1.
What is the InChIKey of (3,5-dicyclohexyl-4-hydroxyphenyl) propanoate?
The InChIKey is VYBCIBCNXKIATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-2-20(22)24-17-13-18(15-9-5-3-6-10-15)21(23)19(14-17)16-11-7-4-8-12-16/h13-16,23H,2-12H2,1H3.
What are the key properties of (3,5-dicyclohexyl-4-hydroxyphenyl) propanoate?
(3,5-dicyclohexyl-4-hydroxyphenyl) propanoate has a molecular weight of 330.47 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dicyclohexyl-4-hydroxyphenyl) propanoate is sourced from PubChem (CID 57050689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).