(1-ethylcyclopentyl) 2-[4-[[4-(2,5-dimethylhexan-3-yl)phenyl]methoxy]phenoxy]acetate

C30H42O4 — CID 123769997

IUPAC(1-ethylcyclopentyl) 2-[4-[[4-(2,5-dimethylhexan-3-yl)phenyl]methoxy]phenoxy]acetate
SMILESCCC1(OC(=O)COc2ccc(OCc3ccc(C(CC(C)C)C(C)C)cc3)cc2)CCCC1
InChIInChI=1S/C30H42O4/c1-6-30(17-7-8-18-30)34-29(31)21-33-27-15-13-26(14-16-27)32-20-24-9-11-25(12-10-24)28(23(4)5)19-22(2)3/h9-16,22-23,28H,6-8,17-21H2,1-5H3
InChIKeyGRTWCLKLFRTSPM-UHFFFAOYSA-N
MW466.66 g/mol
LogP7.70
Rot. Bonds12

About (1-ethylcyclopentyl) 2-[4-[[4-(2,5-dimethylhexan-3-yl)phenyl]methoxy]phenoxy]acetate

(1-ethylcyclopentyl) 2-[4-[[4-(2,5-dimethylhexan-3-yl)phenyl]methoxy]phenoxy]acetate (PubChem CID 123769997) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2-[4-[[4-(2,5-dimethylhexan-3-yl)phenyl]methoxy]phenoxy]acetate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 2-[4-[[4-(2,5-dimethylhexan-3-yl)phenyl]methoxy]phenoxy]acetate
PubChem CID123769997
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name(1-ethylcyclopentyl) 2-[4-[[4-(2,5-dimethylhexan-3-yl)phenyl]methoxy]phenoxy]acetate
SMILESCCC1(OC(=O)COc2ccc(OCc3ccc(C(CC(C)C)C(C)C)cc3)cc2)CCCC1
InChIInChI=1S/C30H42O4/c1-6-30(17-7-8-18-30)34-29(31)21-33-27-15-13-26(14-16-27)32-20-24-9-11-25(12-10-24)28(23(4)5)19-22(2)3/h9-16,22-23,28H,6-8,17-21H2,1-5H3
InChIKeyGRTWCLKLFRTSPM-UHFFFAOYSA-N
XLogP7.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate
CID 144690786
bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium
CID 169283568
[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]-bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3-iodo-5-methylphenyl]methoxy]phenyl]sulfanium
CID 170239963
(1-ethylcyclopentyl) 6-(2,5-dimethylhex-1-en-3-yl)naphthalene-2-carboxylate
CID 123753086
4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 7101920
ethyl 2-[4-[1-(1-amino-3-methylbutyl)cyclobutyl]phenoxy]acetate
CID 59741474
[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;tert-butyl 2-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;2-cyclohexylpropan-2-yl 2-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;(1-ethylcyclopentyl) 2-[3-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;(1-ethylcyclopentyl) 2-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 159197448
bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate
CID 70018713
3-[[4-(2,5-dimethylheptan-3-yl)phenoxy]methyl]benzenesulfonic acid
CID 123551938
(1-methylcyclopentyl) 2-[4-[chloro(diphenyl)-λ4-sulfanyl]phenoxy]acetate
CID 177003329
1-ethyl-4-[(4-propan-2-ylphenyl)methoxy]benzene
CID 59709478
(2S)-2-ethoxy-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]pentanoic acid
CID 68854069

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 2-[4-[[4-(2,5-dimethylhexan-3-yl)phenyl]methoxy]phenoxy]acetate?
The IUPAC name of (1-ethylcyclopentyl) 2-[4-[[4-(2,5-dimethylhexan-3-yl)phenyl]methoxy]phenoxy]acetate (CID 123769997) is (1-ethylcyclopentyl) 2-[4-[[4-(2,5-dimethylhexan-3-yl)phenyl]methoxy]phenoxy]acetate.
What is the SMILES notation for (1-ethylcyclopentyl) 2-[4-[[4-(2,5-dimethylhexan-3-yl)phenyl]methoxy]phenoxy]acetate?
The canonical SMILES for (1-ethylcyclopentyl) 2-[4-[[4-(2,5-dimethylhexan-3-yl)phenyl]methoxy]phenoxy]acetate is CCC1(OC(=O)COc2ccc(OCc3ccc(C(CC(C)C)C(C)C)cc3)cc2)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 2-[4-[[4-(2,5-dimethylhexan-3-yl)phenyl]methoxy]phenoxy]acetate?
The InChIKey is GRTWCLKLFRTSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4/c1-6-30(17-7-8-18-30)34-29(31)21-33-27-15-13-26(14-16-27)32-20-24-9-11-25(12-10-24)28(23(4)5)19-22(2)3/h9-16,22-23,28H,6-8,17-21H2,1-5H3.
What are the key properties of (1-ethylcyclopentyl) 2-[4-[[4-(2,5-dimethylhexan-3-yl)phenyl]methoxy]phenoxy]acetate?
(1-ethylcyclopentyl) 2-[4-[[4-(2,5-dimethylhexan-3-yl)phenyl]methoxy]phenoxy]acetate has a molecular weight of 466.66 g/mol, XLogP of 7.70, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 2-[4-[[4-(2,5-dimethylhexan-3-yl)phenyl]methoxy]phenoxy]acetate is sourced from PubChem (CID 123769997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).