[(E)-5-cyclopropyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate

C22H36O4 — CID 101154282

IUPAC[(E)-5-cyclopropyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate
SMILESC=CCC(C/C=C/C1CC1)(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C
InChIInChI=1S/C22H36O4/c1-8-13-22(14-9-10-17-11-12-17,15-25-18(23)20(2,3)4)16-26-19(24)21(5,6)7/h8-10,17H,1,11-16H2,2-7H3/b10-9+
InChIKeyXJBWZAUUQKHBAN-MDZDMXLPSA-N
MW364.53 g/mol
LogP5.08
Rot. Bonds9

About [(E)-5-cyclopropyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate

[(E)-5-cyclopropyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate (PubChem CID 101154282) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [(E)-5-cyclopropyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-5-cyclopropyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate
PubChem CID101154282
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[(E)-5-cyclopropyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate
SMILESC=CCC(C/C=C/C1CC1)(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C
InChIInChI=1S/C22H36O4/c1-8-13-22(14-9-10-17-11-12-17,15-25-18(23)20(2,3)4)16-26-19(24)21(5,6)7/h8-10,17H,1,11-16H2,2-7H3/b10-9+
InChIKeyXJBWZAUUQKHBAN-MDZDMXLPSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E)-5-cyclobutyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate
CID 101154292
[2-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxyamino)pent-4-enyl] 2,2-dimethylpropanoate
CID 172708004
(2-hydroxy-2-methylpropyl) 2,2-dimethylpropanoate
CID 10583373
2-prop-2-enoxyethyl 2,2-dimethylpropanoate
CID 89277080
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
2-[2,2-bis(hydroxymethyl)butoxycarbonyl]-2-prop-2-enylpent-4-enoic acid
CID 88762179
ethyl 2-methyl-2-(4-methylphenyl)pent-4-enoate
CID 15139256
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
carbamic acid;2,2-dimethylpropyl 2,2-dimethylpropanoate
CID 175568582
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200

Frequently Asked Questions

What is the IUPAC name of [(E)-5-cyclopropyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-5-cyclopropyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate (CID 101154282) is [(E)-5-cyclopropyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-5-cyclopropyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-5-cyclopropyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate is C=CCC(C/C=C/C1CC1)(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C.
What is the InChIKey of [(E)-5-cyclopropyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate?
The InChIKey is XJBWZAUUQKHBAN-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H36O4/c1-8-13-22(14-9-10-17-11-12-17,15-25-18(23)20(2,3)4)16-26-19(24)21(5,6)7/h8-10,17H,1,11-16H2,2-7H3/b10-9+.
What are the key properties of [(E)-5-cyclopropyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate?
[(E)-5-cyclopropyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate has a molecular weight of 364.53 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-cyclopropyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101154282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).