(1-methylcyclopentyl) 2-[5-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate

C25H42O3 — CID 123732171

IUPAC(1-methylcyclopentyl) 2-[5-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
SMILESCCC(C)(C)CC(C1=CC=CC(OCC(=O)OC2(C)CCCC2)C1)C(C)(C)C
InChIInChI=1S/C25H42O3/c1-8-24(5,6)17-21(23(2,3)4)19-12-11-13-20(16-19)27-18-22(26)28-25(7)14-9-10-15-25/h11-13,20-21H,8-10,14-18H2,1-7H3
InChIKeyYCHDKVSJKDDSKK-UHFFFAOYSA-N
MW390.61 g/mol
LogP6.62
Rot. Bonds8

About (1-methylcyclopentyl) 2-[5-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate

(1-methylcyclopentyl) 2-[5-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate (PubChem CID 123732171) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is (1-methylcyclopentyl) 2-[5-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 2-[5-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
PubChem CID123732171
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name(1-methylcyclopentyl) 2-[5-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
SMILESCCC(C)(C)CC(C1=CC=CC(OCC(=O)OC2(C)CCCC2)C1)C(C)(C)C
InChIInChI=1S/C25H42O3/c1-8-24(5,6)17-21(23(2,3)4)19-12-11-13-20(16-19)27-18-22(26)28-25(7)14-9-10-15-25/h11-13,20-21H,8-10,14-18H2,1-7H3
InChIKeyYCHDKVSJKDDSKK-UHFFFAOYSA-N
XLogP6.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate
CID 10569626
Lobophynin A
CID 10688953
[(1R,2Z,4Z,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate
CID 102504923
[(3R,3aS,4S,6E,8R,9R,10R,11E,12aR)-8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate
CID 162967319
[(1R,2E,4Z,8E,12R)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate
CID 163077435
[(1S,2E,4E,8E,12R)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate
CID 163077436
[(1R,2E,4E,8E,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate
CID 163077437
ethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate
CID 101083206
[(1R,2Z,4E,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate
CID 177389669
tert-butyl 2-[(2E)-2-[(2S)-2-[(1E,3E,5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate
CID 59870929
tert-butyl 2-[(2E)-2-[(2S)-2-[(1E,3E,5R,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate
CID 59870939
Ethyl 2-[(3-methyl-2,6,6a,7,8,9,10,10a-octahydrocyclopenta[c]fluoren-6-yl)oxy]acetate
CID 60014068

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 2-[5-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate?
The IUPAC name of (1-methylcyclopentyl) 2-[5-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate (CID 123732171) is (1-methylcyclopentyl) 2-[5-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate.
What is the SMILES notation for (1-methylcyclopentyl) 2-[5-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate?
The canonical SMILES for (1-methylcyclopentyl) 2-[5-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate is CCC(C)(C)CC(C1=CC=CC(OCC(=O)OC2(C)CCCC2)C1)C(C)(C)C.
What is the InChIKey of (1-methylcyclopentyl) 2-[5-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate?
The InChIKey is YCHDKVSJKDDSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-8-24(5,6)17-21(23(2,3)4)19-12-11-13-20(16-19)27-18-22(26)28-25(7)14-9-10-15-25/h11-13,20-21H,8-10,14-18H2,1-7H3.
What are the key properties of (1-methylcyclopentyl) 2-[5-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate?
(1-methylcyclopentyl) 2-[5-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate has a molecular weight of 390.61 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 2-[5-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate is sourced from PubChem (CID 123732171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).