ethyl 4-[(Z)-1-(2,2-dimethylpropanoyloxy)-4,4-dimethylpent-2-en-2-yl]benzoate

C21H30O4 — CID 11405265

IUPACethyl 4-[(Z)-1-(2,2-dimethylpropanoyloxy)-4,4-dimethylpent-2-en-2-yl]benzoate
SMILESCCOC(=O)c1ccc(/C(=C/C(C)(C)C)COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H30O4/c1-8-24-18(22)16-11-9-15(10-12-16)17(13-20(2,3)4)14-25-19(23)21(5,6)7/h9-13H,8,14H2,1-7H3/b17-13+
InChIKeyJEJCAVLIWSDWAO-GHRIWEEISA-N
MW346.47 g/mol
LogP4.88
Rot. Bonds5

About ethyl 4-[(Z)-1-(2,2-dimethylpropanoyloxy)-4,4-dimethylpent-2-en-2-yl]benzoate

ethyl 4-[(Z)-1-(2,2-dimethylpropanoyloxy)-4,4-dimethylpent-2-en-2-yl]benzoate (PubChem CID 11405265) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is ethyl 4-[(Z)-1-(2,2-dimethylpropanoyloxy)-4,4-dimethylpent-2-en-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(Z)-1-(2,2-dimethylpropanoyloxy)-4,4-dimethylpent-2-en-2-yl]benzoate
PubChem CID11405265
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Nameethyl 4-[(Z)-1-(2,2-dimethylpropanoyloxy)-4,4-dimethylpent-2-en-2-yl]benzoate
SMILESCCOC(=O)c1ccc(/C(=C/C(C)(C)C)COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H30O4/c1-8-24-18(22)16-11-9-15(10-12-16)17(13-20(2,3)4)14-25-19(23)21(5,6)7/h9-13H,8,14H2,1-7H3/b17-13+
InChIKeyJEJCAVLIWSDWAO-GHRIWEEISA-N
XLogP4.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 4-[(Z)-but-2-en-2-yl]benzoate
CID 145025321
ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate
CID 58417508
ethyl 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255
ethyl 4-(2-methoxypropan-2-yl)benzoate
CID 140896338
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-prop-2-enoylbenzoate
CID 14093547
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
butane;ethyl 4-aminobenzoate
CID 67389405

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-1-(2,2-dimethylpropanoyloxy)-4,4-dimethylpent-2-en-2-yl]benzoate?
The IUPAC name of ethyl 4-[(Z)-1-(2,2-dimethylpropanoyloxy)-4,4-dimethylpent-2-en-2-yl]benzoate (CID 11405265) is ethyl 4-[(Z)-1-(2,2-dimethylpropanoyloxy)-4,4-dimethylpent-2-en-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[(Z)-1-(2,2-dimethylpropanoyloxy)-4,4-dimethylpent-2-en-2-yl]benzoate?
The canonical SMILES for ethyl 4-[(Z)-1-(2,2-dimethylpropanoyloxy)-4,4-dimethylpent-2-en-2-yl]benzoate is CCOC(=O)c1ccc(/C(=C/C(C)(C)C)COC(=O)C(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[(Z)-1-(2,2-dimethylpropanoyloxy)-4,4-dimethylpent-2-en-2-yl]benzoate?
The InChIKey is JEJCAVLIWSDWAO-GHRIWEEISA-N. The full InChI is InChI=1S/C21H30O4/c1-8-24-18(22)16-11-9-15(10-12-16)17(13-20(2,3)4)14-25-19(23)21(5,6)7/h9-13H,8,14H2,1-7H3/b17-13+.
What are the key properties of ethyl 4-[(Z)-1-(2,2-dimethylpropanoyloxy)-4,4-dimethylpent-2-en-2-yl]benzoate?
ethyl 4-[(Z)-1-(2,2-dimethylpropanoyloxy)-4,4-dimethylpent-2-en-2-yl]benzoate has a molecular weight of 346.47 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-1-(2,2-dimethylpropanoyloxy)-4,4-dimethylpent-2-en-2-yl]benzoate is sourced from PubChem (CID 11405265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).