ethyl 2-but-3-enyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate

C16H26O4 — CID 23254622

IUPACethyl 2-but-3-enyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate
SMILESC=CCCC(CCC=C)(C(=O)OCC)C1(C)OCCO1
InChIInChI=1S/C16H26O4/c1-5-8-10-16(11-9-6-2,14(17)18-7-3)15(4)19-12-13-20-15/h5-6H,1-2,7-13H2,3-4H3
InChIKeyIIWIQHKLJGJILE-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.23
Rot. Bonds9

About ethyl 2-but-3-enyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate

ethyl 2-but-3-enyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate (PubChem CID 23254622) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl 2-but-3-enyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate.

Molecular Properties

Compound Nameethyl 2-but-3-enyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate
PubChem CID23254622
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Nameethyl 2-but-3-enyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate
SMILESC=CCCC(CCC=C)(C(=O)OCC)C1(C)OCCO1
InChIInChI=1S/C16H26O4/c1-5-8-10-16(11-9-6-2,14(17)18-7-3)15(4)19-12-13-20-15/h5-6H,1-2,7-13H2,3-4H3
InChIKeyIIWIQHKLJGJILE-UHFFFAOYSA-N
XLogP3.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.23
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

Ethyl 6-prop-2-enyl-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 10858014
methyl (6R)-6-methyl-1,4-dioxaspiro[4.5]dec-7-ene-6-carboxylate
CID 11701289
Ethyl 2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate
CID 13899462
2-Ethyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoic acid
CID 19599018
Methyl 2-(2-methyl-1,3-dioxolan-2-yl)-4-methylidenehexanoate
CID 70554501
(2-Oxo-1,3-dioxolan-4-yl)methyl 2,2,4,4-tetramethylhex-5-enoate
CID 118487641
Ethyl (R)-6-Allyl-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 168850829
methyl (6S)-6-prop-2-enyl-1,4,8-trioxaspiro[4.5]decane-6-carboxylate
CID 171487204
Ethyl 2-[2-(2-methylbut-3-enyl)-1,3-dioxolan-2-yl]acetate
CID 174432248
methyl (6R)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 178106277
ethyl (2S)-2-methyl-2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate
CID 10059660
ethyl (6S)-6-allyl-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 10400072

Frequently Asked Questions

What is the IUPAC name of ethyl 2-but-3-enyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate?
The IUPAC name of ethyl 2-but-3-enyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate (CID 23254622) is ethyl 2-but-3-enyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate.
What is the SMILES notation for ethyl 2-but-3-enyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate?
The canonical SMILES for ethyl 2-but-3-enyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate is C=CCCC(CCC=C)(C(=O)OCC)C1(C)OCCO1.
What is the InChIKey of ethyl 2-but-3-enyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate?
The InChIKey is IIWIQHKLJGJILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-8-10-16(11-9-6-2,14(17)18-7-3)15(4)19-12-13-20-15/h5-6H,1-2,7-13H2,3-4H3.
What are the key properties of ethyl 2-but-3-enyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate?
ethyl 2-but-3-enyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate has a molecular weight of 282.38 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-but-3-enyl-2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate is sourced from PubChem (CID 23254622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).