dibutyl 2-prop-2-enyl-2-(3,3,3-trifluoropropyl)propanedioate

C17H27F3O4 — CID 175563288

IUPACdibutyl 2-prop-2-enyl-2-(3,3,3-trifluoropropyl)propanedioate
SMILESC=CCC(CCC(F)(F)F)(C(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C17H27F3O4/c1-4-7-12-23-14(21)16(9-6-3,10-11-17(18,19)20)15(22)24-13-8-5-2/h6H,3-5,7-13H2,1-2H3
InChIKeyCDSZAXBDQUZBDC-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.58
Rot. Bonds12

About dibutyl 2-prop-2-enyl-2-(3,3,3-trifluoropropyl)propanedioate

dibutyl 2-prop-2-enyl-2-(3,3,3-trifluoropropyl)propanedioate (PubChem CID 175563288) has the molecular formula C17H27F3O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is dibutyl 2-prop-2-enyl-2-(3,3,3-trifluoropropyl)propanedioate.

Molecular Properties

Compound Namedibutyl 2-prop-2-enyl-2-(3,3,3-trifluoropropyl)propanedioate
PubChem CID175563288
Molecular FormulaC17H27F3O4
Molecular Weight352.39 g/mol
Exact Mass352.19
IUPAC Namedibutyl 2-prop-2-enyl-2-(3,3,3-trifluoropropyl)propanedioate
SMILESC=CCC(CCC(F)(F)F)(C(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C17H27F3O4/c1-4-7-12-23-14(21)16(9-6-3,10-11-17(18,19)20)15(22)24-13-8-5-2/h6H,3-5,7-13H2,1-2H3
InChIKeyCDSZAXBDQUZBDC-UHFFFAOYSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl but-3-en-1-yl(methyl)propanedioate
CID 220070
bis(2,2,2-trifluoroethyl) 2,2-bis[(Z)-5-methylhex-3-enyl]propanedioate
CID 139248231
Diethyl 2-prop-2-enyl-2-(4,4,4-trifluorobutyl)propanedioate
CID 162400791
Diethyl (but-3-en-1-yl)(propargyl)malonate
CID 10777193
diethyl 2-[(E)-but-2-enyl]-2-but-3-enylpropanedioate
CID 11414508
Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate
CID 239611
Diethyl 2-allyl-2-(2-methylallyl)malonate
CID 251069
Diethyl cyclohex-3-ene-1,1-dicarboxylate
CID 283136
Diethyl allyl(3-methyl-3-butenyl)malonate
CID 10516051
Diethyl 2-but-3-enyl-2-prop-2-enylpropanedioate
CID 11414136
Diethyl (2-methylpent-4-en-2-yl)propanedioate
CID 13119652
Diethyl 2,2-di(pent-4-en-1-yl)malonate
CID 85826614

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-prop-2-enyl-2-(3,3,3-trifluoropropyl)propanedioate?
The IUPAC name of dibutyl 2-prop-2-enyl-2-(3,3,3-trifluoropropyl)propanedioate (CID 175563288) is dibutyl 2-prop-2-enyl-2-(3,3,3-trifluoropropyl)propanedioate.
What is the SMILES notation for dibutyl 2-prop-2-enyl-2-(3,3,3-trifluoropropyl)propanedioate?
The canonical SMILES for dibutyl 2-prop-2-enyl-2-(3,3,3-trifluoropropyl)propanedioate is C=CCC(CCC(F)(F)F)(C(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-prop-2-enyl-2-(3,3,3-trifluoropropyl)propanedioate?
The InChIKey is CDSZAXBDQUZBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3O4/c1-4-7-12-23-14(21)16(9-6-3,10-11-17(18,19)20)15(22)24-13-8-5-2/h6H,3-5,7-13H2,1-2H3.
What are the key properties of dibutyl 2-prop-2-enyl-2-(3,3,3-trifluoropropyl)propanedioate?
dibutyl 2-prop-2-enyl-2-(3,3,3-trifluoropropyl)propanedioate has a molecular weight of 352.39 g/mol, XLogP of 4.58, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-prop-2-enyl-2-(3,3,3-trifluoropropyl)propanedioate is sourced from PubChem (CID 175563288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).