(1-ethylcyclopentyl) 4-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylhexanoate

C22H34O4 — CID 174166828

IUPAC(1-ethylcyclopentyl) 4-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylhexanoate
SMILESCCC(CC(C)(C)C(=O)OC1(CC)CCCC1)c1ccc(O)c(OC)c1
InChIInChI=1S/C22H34O4/c1-6-16(17-10-11-18(23)19(14-17)25-5)15-21(3,4)20(24)26-22(7-2)12-8-9-13-22/h10-11,14,16,23H,6-9,12-13,15H2,1-5H3
InChIKeyMFFUEORSTFYGOW-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.58
Rot. Bonds8

About (1-ethylcyclopentyl) 4-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylhexanoate

(1-ethylcyclopentyl) 4-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylhexanoate (PubChem CID 174166828) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 4-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylhexanoate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 4-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylhexanoate
PubChem CID174166828
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(1-ethylcyclopentyl) 4-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylhexanoate
SMILESCCC(CC(C)(C)C(=O)OC1(CC)CCCC1)c1ccc(O)c(OC)c1
InChIInChI=1S/C22H34O4/c1-6-16(17-10-11-18(23)19(14-17)25-5)15-21(3,4)20(24)26-22(7-2)12-8-9-13-22/h10-11,14,16,23H,6-9,12-13,15H2,1-5H3
InChIKeyMFFUEORSTFYGOW-UHFFFAOYSA-N
XLogP5.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate
CID 164709221
propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate
CID 54017082
(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 118632879
4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid
CID 89374139
4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868
1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one
CID 162941342
ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 171247388
methyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate
CID 59360179
2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]-2-methylpropanamide
CID 61210890
2-O-(1-ethylcyclohexyl) 4-O-(3-ethyl-2-methylpentan-3-yl) 1-O-(2-oxooxolan-3-yl) 6-(4-hydroxyphenyl)-1,1,2,4-tetramethyloctane-1,2,4-tricarboxylate
CID 165027270

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 4-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylhexanoate?
The IUPAC name of (1-ethylcyclopentyl) 4-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylhexanoate (CID 174166828) is (1-ethylcyclopentyl) 4-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylhexanoate.
What is the SMILES notation for (1-ethylcyclopentyl) 4-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylhexanoate?
The canonical SMILES for (1-ethylcyclopentyl) 4-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylhexanoate is CCC(CC(C)(C)C(=O)OC1(CC)CCCC1)c1ccc(O)c(OC)c1.
What is the InChIKey of (1-ethylcyclopentyl) 4-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylhexanoate?
The InChIKey is MFFUEORSTFYGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-6-16(17-10-11-18(23)19(14-17)25-5)15-21(3,4)20(24)26-22(7-2)12-8-9-13-22/h10-11,14,16,23H,6-9,12-13,15H2,1-5H3.
What are the key properties of (1-ethylcyclopentyl) 4-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylhexanoate?
(1-ethylcyclopentyl) 4-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylhexanoate has a molecular weight of 362.51 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 4-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylhexanoate is sourced from PubChem (CID 174166828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).