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

C17H28O5 — CID 134833047

IUPAC[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 4-oxohexanoate
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CCC)OC(=O)CCC(=O)CC
InChIInChI=1S/C17H28O5/c1-6-9-14(20-15(19)11-10-12(18)7-2)16-13(8-3)21-17(4,5)22-16/h8,13-14,16H,3,6-7,9-11H2,1-2,4-5H3/t13-,14+,16-/m0/s1
InChIKeyUHHVGZUJQHZZOV-LZWOXQAQSA-N
MW312.41 g/mol
LogP3.16
Rot. Bonds9

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

[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 4-oxohexanoate (PubChem CID 134833047) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 4-oxohexanoate.

Molecular Properties

Compound Name[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 4-oxohexanoate
PubChem CID134833047
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 4-oxohexanoate
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CCC)OC(=O)CCC(=O)CC
InChIInChI=1S/C17H28O5/c1-6-9-14(20-15(19)11-10-12(18)7-2)16-13(8-3)21-17(4,5)22-16/h8,13-14,16H,3,6-7,9-11H2,1-2,4-5H3/t13-,14+,16-/m0/s1
InChIKeyUHHVGZUJQHZZOV-LZWOXQAQSA-N
XLogP3.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 4-oxohexanoate with MolForge

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Related Compounds

(3aR,4R,10E,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11230965
(3aR,4R,10Z,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 23649866
[(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dioxolan-2-yl)acetate
CID 11128865
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate
CID 11415222
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2S)-2-(methoxymethoxy)hex-5-enoate
CID 11508708
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (4R)-4-hydroxyhex-5-enoate
CID 45101610
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2R)-2-(methoxymethoxy)hex-5-enoate
CID 102587914
[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 2-(methoxymethoxy)hex-5-enoate
CID 134841160
[(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hex-5-enoate
CID 102412062
[(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate
CID 102412064
[(1S)-1-[(4R,5S)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate
CID 10710233
methyl 5-[(4S,5S)-4,5-bis(ethenyl)-2-methyl-1,3-dioxolan-2-yl]-3-oxopentanoate
CID 10849485

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 4-oxohexanoate?
The IUPAC name of [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 4-oxohexanoate (CID 134833047) is [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 4-oxohexanoate.
What is the SMILES notation for [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 4-oxohexanoate?
The canonical SMILES for [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 4-oxohexanoate is C=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CCC)OC(=O)CCC(=O)CC.
What is the InChIKey of [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 4-oxohexanoate?
The InChIKey is UHHVGZUJQHZZOV-LZWOXQAQSA-N. The full InChI is InChI=1S/C17H28O5/c1-6-9-14(20-15(19)11-10-12(18)7-2)16-13(8-3)21-17(4,5)22-16/h8,13-14,16H,3,6-7,9-11H2,1-2,4-5H3/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] 4-oxohexanoate?
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 4-oxohexanoate has a molecular weight of 312.41 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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] 4-oxohexanoate is sourced from PubChem (CID 134833047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).