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

C19H32O6 — CID 134841160

IUPAC[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 2-(methoxymethoxy)hex-5-enoate
SMILESC=CCCC(OCOC)C(=O)O[C@H](CCC)[C@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C19H32O6/c1-7-10-12-16(22-13-21-6)18(20)23-15(11-8-2)17-14(9-3)24-19(4,5)25-17/h7,9,14-17H,1,3,8,10-13H2,2,4-6H3/t14-,15-,16?,17+/m1/s1
InChIKeyQZNAQUUKBXVZSS-YKNYVSNTSA-N
MW356.46 g/mol
LogP3.36
Rot. Bonds12

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

[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 2-(methoxymethoxy)hex-5-enoate (PubChem CID 134841160) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is [(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 2-(methoxymethoxy)hex-5-enoate.

Molecular Properties

Compound Name[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 2-(methoxymethoxy)hex-5-enoate
PubChem CID134841160
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 2-(methoxymethoxy)hex-5-enoate
SMILESC=CCCC(OCOC)C(=O)O[C@H](CCC)[C@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C19H32O6/c1-7-10-12-16(22-13-21-6)18(20)23-15(11-8-2)17-14(9-3)24-19(4,5)25-17/h7,9,14-17H,1,3,8,10-13H2,2,4-6H3/t14-,15-,16?,17+/m1/s1
InChIKeyQZNAQUUKBXVZSS-YKNYVSNTSA-N
XLogP3.36
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(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] (2R)-2-(methoxymethoxy)hex-5-enoate
CID 102587914
(3aR,4R,7S,11aS)-7-(methoxymethoxy)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134830523
(3aR,4R,7R,10E,11aS)-7-(methoxymethoxy)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134830617
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 4-oxohexanoate
CID 134833047
(3aR,4R,10E,11aR)-7-(methoxymethoxy)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134840585
(3aR,4R,7S,10E,11aS)-7-(methoxymethoxy)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11558952
[(1S)-1-[(4R,5S)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate
CID 10710233
[(1R)-1-[(4R,5S)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate
CID 11162732
[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2R)-2-[(2E,4E)-hexa-2,4-dienoyl]oxyhex-5-enoate
CID 11418326
methyl (5Z,8Z)-10-[(4R,5S)-5-[(E,3S)-3-formyloxyoct-1-enyl]-2-oxo-1,3-dioxolan-4-yl]deca-5,8-dienoate
CID 11560865

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 2-(methoxymethoxy)hex-5-enoate?
The IUPAC name of [(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 2-(methoxymethoxy)hex-5-enoate (CID 134841160) is [(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 2-(methoxymethoxy)hex-5-enoate.
What is the SMILES notation for [(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 2-(methoxymethoxy)hex-5-enoate?
The canonical SMILES for [(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 2-(methoxymethoxy)hex-5-enoate is C=CCCC(OCOC)C(=O)O[C@H](CCC)[C@H]1OC(C)(C)O[C@@H]1C=C.
What is the InChIKey of [(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 2-(methoxymethoxy)hex-5-enoate?
The InChIKey is QZNAQUUKBXVZSS-YKNYVSNTSA-N. The full InChI is InChI=1S/C19H32O6/c1-7-10-12-16(22-13-21-6)18(20)23-15(11-8-2)17-14(9-3)24-19(4,5)25-17/h7,9,14-17H,1,3,8,10-13H2,2,4-6H3/t14-,15-,16?,17+/m1/s1.
What are the key properties of [(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 2-(methoxymethoxy)hex-5-enoate?
[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 2-(methoxymethoxy)hex-5-enoate has a molecular weight of 356.46 g/mol, XLogP of 3.36, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 2-(methoxymethoxy)hex-5-enoate is sourced from PubChem (CID 134841160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).