tert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate

C22H38O3 — CID 123150829

IUPACtert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
SMILESCC(C)(C)CC(C1=CCC(OCC(=O)OC(C)(C)C)C=C1)C(C)(C)C
InChIInChI=1S/C22H38O3/c1-20(2,3)14-18(21(4,5)6)16-10-12-17(13-11-16)24-15-19(23)25-22(7,8)9/h10-12,17-18H,13-15H2,1-9H3
InChIKeyQAINGCOQAXJRFB-UHFFFAOYSA-N
MW350.54 g/mol
LogP5.70
Rot. Bonds5

About tert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate

tert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate (PubChem CID 123150829) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is tert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
PubChem CID123150829
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Nametert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
SMILESCC(C)(C)CC(C1=CCC(OCC(=O)OC(C)(C)C)C=C1)C(C)(C)C
InChIInChI=1S/C22H38O3/c1-20(2,3)14-18(21(4,5)6)16-10-12-17(13-11-16)24-15-19(23)25-22(7,8)9/h10-12,17-18H,13-15H2,1-9H3
InChIKeyQAINGCOQAXJRFB-UHFFFAOYSA-N
XLogP5.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate
CID 11825223
[(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-acetyloxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl] acetate
CID 162995635
[(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl] 2-methoxyacetate
CID 16113969
1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 89484678
(1-Methylcyclopentyl) 2-(5-ethylcyclohexa-2,4-dien-1-yl)oxyacetate
CID 89484798
[(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
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
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetyloxypropanoate
CID 118086887
1-Cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate
CID 123176724
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate
CID 123178108
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate (CID 123150829) is tert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate is CC(C)(C)CC(C1=CCC(OCC(=O)OC(C)(C)C)C=C1)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate?
The InChIKey is QAINGCOQAXJRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-20(2,3)14-18(21(4,5)6)16-10-12-17(13-11-16)24-15-19(23)25-22(7,8)9/h10-12,17-18H,13-15H2,1-9H3.
What are the key properties of tert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate?
tert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate has a molecular weight of 350.54 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate is sourced from PubChem (CID 123150829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).