(1-ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate

C29H46O3 — CID 123223928

IUPAC(1-ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate
SMILESCCC1(OC(=O)COC2=CC=CC3C2C=CCC3C(CC(C)(C)C)C(C)(C)C)CCCC1
InChIInChI=1S/C29H46O3/c1-8-29(17-9-10-18-29)32-26(30)20-31-25-16-12-13-21-22(14-11-15-23(21)25)24(28(5,6)7)19-27(2,3)4/h11-13,15-16,21-24H,8-10,14,17-20H2,1-7H3
InChIKeyUVLKTDRGQYOULM-UHFFFAOYSA-N
MW442.68 g/mol
LogP7.63
Rot. Bonds7

About (1-ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate

(1-ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate (PubChem CID 123223928) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate
PubChem CID123223928
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name(1-ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate
SMILESCCC1(OC(=O)COC2=CC=CC3C2C=CCC3C(CC(C)(C)C)C(C)(C)C)CCCC1
InChIInChI=1S/C29H46O3/c1-8-29(17-9-10-18-29)32-26(30)20-31-25-16-12-13-21-22(14-11-15-23(21)25)24(28(5,6)7)19-27(2,3)4/h11-13,15-16,21-24H,8-10,14,17-20H2,1-7H3
InChIKeyUVLKTDRGQYOULM-UHFFFAOYSA-N
XLogP7.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate with MolForge

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Related Compounds

ethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate
CID 67542162
2-Cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetate
CID 123166697
2-Cyclohexylpropan-2-yl 2-[3-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123258371
2-Cyclohexylpropan-2-yl 2-[[6-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate
CID 123298153
(1-Methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123301023
(1-Ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123308683
2-Cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate
CID 123331568
2-Cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-4-yl)cyclohexen-1-yl]oxyacetate
CID 123362159
2-Cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate
CID 123374111
(1-Methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]oxyacetate
CID 123628017
2-Cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate
CID 123656040
Tert-butyl 2-[6-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate
CID 123677804

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate?
The IUPAC name of (1-ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate (CID 123223928) is (1-ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate.
What is the SMILES notation for (1-ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate?
The canonical SMILES for (1-ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate is CCC1(OC(=O)COC2=CC=CC3C2C=CCC3C(CC(C)(C)C)C(C)(C)C)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate?
The InChIKey is UVLKTDRGQYOULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O3/c1-8-29(17-9-10-18-29)32-26(30)20-31-25-16-12-13-21-22(14-11-15-23(21)25)24(28(5,6)7)19-27(2,3)4/h11-13,15-16,21-24H,8-10,14,17-20H2,1-7H3.
What are the key properties of (1-ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate?
(1-ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate has a molecular weight of 442.68 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate is sourced from PubChem (CID 123223928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).