[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-ene-1-carboxylate

C26H44O4 — CID 123754144

IUPAC[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-ene-1-carboxylate
SMILESCCC1(OC(=O)COC(=O)C2C=CC(C(CC(C)(C)C)C(C)(C)C)CC2)CCCC1
InChIInChI=1S/C26H44O4/c1-8-26(15-9-10-16-26)30-22(27)18-29-23(28)20-13-11-19(12-14-20)21(25(5,6)7)17-24(2,3)4/h11,13,19-21H,8-10,12,14-18H2,1-7H3
InChIKeyRQSJFRYPMMXRFS-UHFFFAOYSA-N
MW420.63 g/mol
LogP6.48
Rot. Bonds7

About [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-ene-1-carboxylate

[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-ene-1-carboxylate (PubChem CID 123754144) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-ene-1-carboxylate
PubChem CID123754144
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-ene-1-carboxylate
SMILESCCC1(OC(=O)COC(=O)C2C=CC(C(CC(C)(C)C)C(C)(C)C)CC2)CCCC1
InChIInChI=1S/C26H44O4/c1-8-26(15-9-10-16-26)30-22(27)18-29-23(28)20-13-11-19(12-14-20)21(25(5,6)7)17-24(2,3)4/h11,13,19-21H,8-10,12,14-18H2,1-7H3
InChIKeyRQSJFRYPMMXRFS-UHFFFAOYSA-N
XLogP6.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate
CID 90672546
dimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate
CID 15316027
methyl (Z,2S,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate
CID 134973611
methyl (Z,2R,4S)-2-acetyloxy-4-methyl-2-[(1S)-1-methylcyclopent-2-en-1-yl]undec-6-enoate
CID 134973613
tert-butyl 2-[2-[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]ethoxy]ethoxy]acetate
CID 10594290
[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023867
[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023916
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22978988
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22978989
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22978990
[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-4-ene-2-carboxylate
CID 23513497
Bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-1(6)-ene-2,3-dicarboxylate
CID 23513507

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-ene-1-carboxylate (CID 123754144) is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-ene-1-carboxylate is CCC1(OC(=O)COC(=O)C2C=CC(C(CC(C)(C)C)C(C)(C)C)CC2)CCCC1.
What is the InChIKey of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-ene-1-carboxylate?
The InChIKey is RQSJFRYPMMXRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O4/c1-8-26(15-9-10-16-26)30-22(27)18-29-23(28)20-13-11-19(12-14-20)21(25(5,6)7)17-24(2,3)4/h11,13,19-21H,8-10,12,14-18H2,1-7H3.
What are the key properties of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-ene-1-carboxylate?
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-ene-1-carboxylate has a molecular weight of 420.63 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 123754144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).