tert-butyl (E)-6-(2-ethyl-1,3-dioxolan-2-yl)hex-2-enoate

C15H26O4 — CID 135038680

IUPACtert-butyl (E)-6-(2-ethyl-1,3-dioxolan-2-yl)hex-2-enoate
SMILESCCC1(CCC/C=C/C(=O)OC(C)(C)C)OCCO1
InChIInChI=1S/C15H26O4/c1-5-15(17-11-12-18-15)10-8-6-7-9-13(16)19-14(2,3)4/h7,9H,5-6,8,10-12H2,1-4H3/b9-7+
InChIKeySXZBONXBYXRBNR-VQHVLOKHSA-N
MW270.37 g/mol
LogP3.21
Rot. Bonds6

About tert-butyl (E)-6-(2-ethyl-1,3-dioxolan-2-yl)hex-2-enoate

tert-butyl (E)-6-(2-ethyl-1,3-dioxolan-2-yl)hex-2-enoate (PubChem CID 135038680) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl (E)-6-(2-ethyl-1,3-dioxolan-2-yl)hex-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-6-(2-ethyl-1,3-dioxolan-2-yl)hex-2-enoate
PubChem CID135038680
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Nametert-butyl (E)-6-(2-ethyl-1,3-dioxolan-2-yl)hex-2-enoate
SMILESCCC1(CCC/C=C/C(=O)OC(C)(C)C)OCCO1
InChIInChI=1S/C15H26O4/c1-5-15(17-11-12-18-15)10-8-6-7-9-13(16)19-14(2,3)4/h7,9H,5-6,8,10-12H2,1-4H3/b9-7+
InChIKeySXZBONXBYXRBNR-VQHVLOKHSA-N
XLogP3.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, 2-(1,4-dioxaspiro(4.5)dec-8-ylidene)-, ethyl ester
CID 373318
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
CID 11023795
tert-butyl (E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11107107
1,1-Dimethylethyl (2E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-propenoate
CID 14433549
(E)-Methyl 3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)acrylate
CID 16100355
[(E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-5-enyl] acetate
CID 58918258
ethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate
CID 5387033
ethyl (E)-3-[5-[(E)-3-ethoxy-3-oxo-prop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 5468983
ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 12066275
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 121016048
ethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate
CID 10633792

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-6-(2-ethyl-1,3-dioxolan-2-yl)hex-2-enoate?
The IUPAC name of tert-butyl (E)-6-(2-ethyl-1,3-dioxolan-2-yl)hex-2-enoate (CID 135038680) is tert-butyl (E)-6-(2-ethyl-1,3-dioxolan-2-yl)hex-2-enoate.
What is the SMILES notation for tert-butyl (E)-6-(2-ethyl-1,3-dioxolan-2-yl)hex-2-enoate?
The canonical SMILES for tert-butyl (E)-6-(2-ethyl-1,3-dioxolan-2-yl)hex-2-enoate is CCC1(CCC/C=C/C(=O)OC(C)(C)C)OCCO1.
What is the InChIKey of tert-butyl (E)-6-(2-ethyl-1,3-dioxolan-2-yl)hex-2-enoate?
The InChIKey is SXZBONXBYXRBNR-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-15(17-11-12-18-15)10-8-6-7-9-13(16)19-14(2,3)4/h7,9H,5-6,8,10-12H2,1-4H3/b9-7+.
What are the key properties of tert-butyl (E)-6-(2-ethyl-1,3-dioxolan-2-yl)hex-2-enoate?
tert-butyl (E)-6-(2-ethyl-1,3-dioxolan-2-yl)hex-2-enoate has a molecular weight of 270.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-6-(2-ethyl-1,3-dioxolan-2-yl)hex-2-enoate is sourced from PubChem (CID 135038680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).