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

C23H38O4 — CID 101154292

IUPAC[(E)-5-cyclobutyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate
SMILESC=CCC(C/C=C/C1CCC1)(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C
InChIInChI=1S/C23H38O4/c1-8-14-23(15-10-13-18-11-9-12-18,16-26-19(24)21(2,3)4)17-27-20(25)22(5,6)7/h8,10,13,18H,1,9,11-12,14-17H2,2-7H3/b13-10+
InChIKeyVUBSSMCSDNCHNO-JLHYYAGUSA-N
MW378.55 g/mol
LogP5.47
Rot. Bonds9

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

[(E)-5-cyclobutyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate (PubChem CID 101154292) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is [(E)-5-cyclobutyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-5-cyclobutyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate
PubChem CID101154292
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name[(E)-5-cyclobutyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate
SMILESC=CCC(C/C=C/C1CCC1)(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C
InChIInChI=1S/C23H38O4/c1-8-14-23(15-10-13-18-11-9-12-18,16-26-19(24)21(2,3)4)17-27-20(25)22(5,6)7/h8,10,13,18H,1,9,11-12,14-17H2,2-7H3/b13-10+
InChIKeyVUBSSMCSDNCHNO-JLHYYAGUSA-N
XLogP5.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-5-cyclobutyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(E)-5-cyclopropyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate
CID 101154282
[2-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxyamino)pent-4-enyl] 2,2-dimethylpropanoate
CID 172708004
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
prop-2-enyl (E)-3-cyclopentylprop-2-enoate
CID 11687001
(2-hydroxy-2-methylpropyl) 2,2-dimethylpropanoate
CID 10583373
diethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate
CID 11044167
2-prop-2-enoxyethyl 2,2-dimethylpropanoate
CID 89277080
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649
ethyl (2S)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299650
3-cyclohexylprop-2-enyl hydrogen carbonate
CID 139900277
2-[2,2-bis(hydroxymethyl)butoxycarbonyl]-2-prop-2-enylpent-4-enoic acid
CID 88762179

Frequently Asked Questions

What is the IUPAC name of [(E)-5-cyclobutyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-5-cyclobutyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate (CID 101154292) is [(E)-5-cyclobutyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-5-cyclobutyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-5-cyclobutyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate is C=CCC(C/C=C/C1CCC1)(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C.
What is the InChIKey of [(E)-5-cyclobutyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate?
The InChIKey is VUBSSMCSDNCHNO-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H38O4/c1-8-14-23(15-10-13-18-11-9-12-18,16-26-19(24)21(2,3)4)17-27-20(25)22(5,6)7/h8,10,13,18H,1,9,11-12,14-17H2,2-7H3/b13-10+.
What are the key properties of [(E)-5-cyclobutyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate?
[(E)-5-cyclobutyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate has a molecular weight of 378.55 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-cyclobutyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101154292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).