tert-butyl 2-(7-hydroxy-7-methyl-8,9-dihydrobenzo[7]annulen-9-yl)acetate

C18H24O3 — CID 91504449

IUPACtert-butyl 2-(7-hydroxy-7-methyl-8,9-dihydrobenzo[7]annulen-9-yl)acetate
SMILESCC1(O)C=Cc2ccccc2C(CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H24O3/c1-17(2,3)21-16(19)11-14-12-18(4,20)10-9-13-7-5-6-8-15(13)14/h5-10,14,20H,11-12H2,1-4H3
InChIKeyWKGMLXBDWIQULV-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.67
Rot. Bonds2

About tert-butyl 2-(7-hydroxy-7-methyl-8,9-dihydrobenzo[7]annulen-9-yl)acetate

tert-butyl 2-(7-hydroxy-7-methyl-8,9-dihydrobenzo[7]annulen-9-yl)acetate (PubChem CID 91504449) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is tert-butyl 2-(7-hydroxy-7-methyl-8,9-dihydrobenzo[7]annulen-9-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(7-hydroxy-7-methyl-8,9-dihydrobenzo[7]annulen-9-yl)acetate
PubChem CID91504449
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Nametert-butyl 2-(7-hydroxy-7-methyl-8,9-dihydrobenzo[7]annulen-9-yl)acetate
SMILESCC1(O)C=Cc2ccccc2C(CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H24O3/c1-17(2,3)21-16(19)11-14-12-18(4,20)10-9-13-7-5-6-8-15(13)14/h5-10,14,20H,11-12H2,1-4H3
InChIKeyWKGMLXBDWIQULV-UHFFFAOYSA-N
XLogP3.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-(7-hydroxy-7-methyl-8,9-dihydrobenzo[7]annulen-9-yl)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

tert-butyl 2-[(1R,3Z)-3-tert-butylsulfinylimino-1,2-dihydroinden-1-yl]acetate
CID 177458044
tert-butyl 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate
CID 70999549
tert-butyl 2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]acetate
CID 163782535
methyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate
CID 118432286
tert-butyl 2-[1-(cyanomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate
CID 140528387
tert-butyl 1H-indol-1-ium-1-carboxylate chloride
CID 87623979
tert-butyl 2-[1-(2-amino-2-sulfanylideneethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate
CID 140528390
tert-butyl 2-(3-methoxy-2-oxo-1,4-dihydroquinazolin-4-yl)acetate
CID 53474524
tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 86334777
tert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate
CID 142413075
tert-butyl 2-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]acetate
CID 147034000
tert-butyl 2-[(2R)-2-phenylaziridin-1-yl]acetate
CID 101369674

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(7-hydroxy-7-methyl-8,9-dihydrobenzo[7]annulen-9-yl)acetate?
The IUPAC name of tert-butyl 2-(7-hydroxy-7-methyl-8,9-dihydrobenzo[7]annulen-9-yl)acetate (CID 91504449) is tert-butyl 2-(7-hydroxy-7-methyl-8,9-dihydrobenzo[7]annulen-9-yl)acetate.
What is the SMILES notation for tert-butyl 2-(7-hydroxy-7-methyl-8,9-dihydrobenzo[7]annulen-9-yl)acetate?
The canonical SMILES for tert-butyl 2-(7-hydroxy-7-methyl-8,9-dihydrobenzo[7]annulen-9-yl)acetate is CC1(O)C=Cc2ccccc2C(CC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-(7-hydroxy-7-methyl-8,9-dihydrobenzo[7]annulen-9-yl)acetate?
The InChIKey is WKGMLXBDWIQULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-17(2,3)21-16(19)11-14-12-18(4,20)10-9-13-7-5-6-8-15(13)14/h5-10,14,20H,11-12H2,1-4H3.
What are the key properties of tert-butyl 2-(7-hydroxy-7-methyl-8,9-dihydrobenzo[7]annulen-9-yl)acetate?
tert-butyl 2-(7-hydroxy-7-methyl-8,9-dihydrobenzo[7]annulen-9-yl)acetate has a molecular weight of 288.39 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7-hydroxy-7-methyl-8,9-dihydrobenzo[7]annulen-9-yl)acetate is sourced from PubChem (CID 91504449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).