tert-butyl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyacetate

C23H38O3 — CID 123922629

IUPACtert-butyl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyacetate
SMILESCC(C)(C)CC(C1=CCC=C(OCC(=O)OC(C)(C)C)C=C1)C(C)(C)C
InChIInChI=1S/C23H38O3/c1-21(2,3)15-19(22(4,5)6)17-11-10-12-18(14-13-17)25-16-20(24)26-23(7,8)9/h11-14,19H,10,15-16H2,1-9H3
InChIKeyOHXXTWRXWBXAKO-UHFFFAOYSA-N
MW362.55 g/mol
LogP6.21
Rot. Bonds5

About tert-butyl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyacetate

tert-butyl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyacetate (PubChem CID 123922629) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is tert-butyl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyacetate
PubChem CID123922629
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Nametert-butyl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyacetate
SMILESCC(C)(C)CC(C1=CCC=C(OCC(=O)OC(C)(C)C)C=C1)C(C)(C)C
InChIInChI=1S/C23H38O3/c1-21(2,3)15-19(22(4,5)6)17-11-10-12-18(14-13-17)25-16-20(24)26-23(7,8)9/h11-14,19H,10,15-16H2,1-9H3
InChIKeyOHXXTWRXWBXAKO-UHFFFAOYSA-N
XLogP6.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyacetate with MolForge

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Related Compounds

[(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl] 2-methoxyacetate
CID 16113969
tert-butyl 2-[(3Z)-6-methyl-5-methylideneocta-1,3-dien-2-yl]oxyacetate
CID 88893369
2-[(4S)-4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxyacetic acid
CID 89484087
[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] 2-[(4R)-4-(4,4-dimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 89748137
Tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxyacetate
CID 90999286
4-(2,6,6-Trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate
CID 91310029
Tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxypropanoate
CID 91525459
Tert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
CID 123150829
1-Cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate
CID 123176724
3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate
CID 123197856
Tert-butyl 2-[6-methyl-4-(2,2,4-trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
CID 123199539
(1-Methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123301023

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyacetate (CID 123922629) is tert-butyl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyacetate is CC(C)(C)CC(C1=CCC=C(OCC(=O)OC(C)(C)C)C=C1)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyacetate?
The InChIKey is OHXXTWRXWBXAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-21(2,3)15-19(22(4,5)6)17-11-10-12-18(14-13-17)25-16-20(24)26-23(7,8)9/h11-14,19H,10,15-16H2,1-9H3.
What are the key properties of tert-butyl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyacetate?
tert-butyl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyacetate has a molecular weight of 362.55 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyacetate is sourced from PubChem (CID 123922629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).