[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate

C17H28O4 — CID 11415222

IUPAC[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate
SMILESC=CCCCC(=O)O[C@H](CCC)[C@H]1OC(C)(C)O[C@H]1C=C
InChIInChI=1S/C17H28O4/c1-6-9-10-12-15(18)19-14(11-7-2)16-13(8-3)20-17(4,5)21-16/h6,8,13-14,16H,1,3,7,9-12H2,2,4-5H3/t13-,14+,16-/m0/s1
InChIKeyZEEFZNHLBOSEPJ-LZWOXQAQSA-N
MW296.41 g/mol
LogP3.76
Rot. Bonds9

About [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate

[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate (PubChem CID 11415222) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate.

Molecular Properties

Compound Name[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate
PubChem CID11415222
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate
SMILESC=CCCCC(=O)O[C@H](CCC)[C@H]1OC(C)(C)O[C@H]1C=C
InChIInChI=1S/C17H28O4/c1-6-9-10-12-15(18)19-14(11-7-2)16-13(8-3)20-17(4,5)21-16/h6,8,13-14,16H,1,3,7,9-12H2,2,4-5H3/t13-,14+,16-/m0/s1
InChIKeyZEEFZNHLBOSEPJ-LZWOXQAQSA-N
XLogP3.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate?
The IUPAC name of [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate (CID 11415222) is [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate.
What is the SMILES notation for [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate?
The canonical SMILES for [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate is C=CCCCC(=O)O[C@H](CCC)[C@H]1OC(C)(C)O[C@H]1C=C.
What is the InChIKey of [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate?
The InChIKey is ZEEFZNHLBOSEPJ-LZWOXQAQSA-N. The full InChI is InChI=1S/C17H28O4/c1-6-9-10-12-15(18)19-14(11-7-2)16-13(8-3)20-17(4,5)21-16/h6,8,13-14,16H,1,3,7,9-12H2,2,4-5H3/t13-,14+,16-/m0/s1.
What are the key properties of [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate?
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate has a molecular weight of 296.41 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate is sourced from PubChem (CID 11415222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).