3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate

C31H50O3 — CID 123197856

IUPAC3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate
SMILESCCC(C)(C)CC(C1C=CC=CC2=C1CCC=C2OCC(=O)OC(CC)(CC)CC)C(C)(C)C
InChIInChI=1S/C31H50O3/c1-10-30(8,9)21-26(29(5,6)7)24-17-14-15-18-25-23(24)19-16-20-27(25)33-22-28(32)34-31(11-2,12-3)13-4/h14-15,17-18,20,24,26H,10-13,16,19,21-22H2,1-9H3
InChIKeyQPZGFNMYAVJQGR-UHFFFAOYSA-N
MW470.74 g/mol
LogP8.72
Rot. Bonds11

About 3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate

3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate (PubChem CID 123197856) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is 3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate.

Molecular Properties

Compound Name3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate
PubChem CID123197856
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate
SMILESCCC(C)(C)CC(C1C=CC=CC2=C1CCC=C2OCC(=O)OC(CC)(CC)CC)C(C)(C)C
InChIInChI=1S/C31H50O3/c1-10-30(8,9)21-26(29(5,6)7)24-17-14-15-18-25-23(24)19-16-20-27(25)33-22-28(32)34-31(11-2,12-3)13-4/h14-15,17-18,20,24,26H,10-13,16,19,21-22H2,1-9H3
InChIKeyQPZGFNMYAVJQGR-UHFFFAOYSA-N
XLogP8.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10504339
[(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl] 2-methoxyacetate
CID 16113969
Propan-2-yl 2-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 53687749
1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 89484678
[(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
2-(8,8-Dimethyl-5-prop-1-en-2-yloctadeca-2,4,9-trien-3-yl)oxyacetic acid
CID 91267791
4-(2,6,6-Trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate
CID 91310029
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetyloxypropanoate
CID 118086887
2-[1,6-Bis(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetic acid
CID 118624744
Tert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
CID 123150829
2-Cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetate
CID 123166697
1-Cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate
CID 123176724

Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate?
The IUPAC name of 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) is 3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate.
What is the SMILES notation for 3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate?
The canonical SMILES for 3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate is CCC(C)(C)CC(C1C=CC=CC2=C1CCC=C2OCC(=O)OC(CC)(CC)CC)C(C)(C)C.
What is the InChIKey of 3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate?
The InChIKey is QPZGFNMYAVJQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O3/c1-10-30(8,9)21-26(29(5,6)7)24-17-14-15-18-25-23(24)19-16-20-27(25)33-22-28(32)34-31(11-2,12-3)13-4/h14-15,17-18,20,24,26H,10-13,16,19,21-22H2,1-9H3.
What are the key properties of 3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate?
3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate has a molecular weight of 470.74 g/mol, XLogP of 8.72, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate is sourced from PubChem (CID 123197856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).