(2S,3S,4S)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-2-pent-4-enyl-3,4-dihydro-2H-pyrrol-1-ium

C17H31NO3 — CID 71519133

IUPAC(2S,3S,4S)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-2-pent-4-enyl-3,4-dihydro-2H-pyrrol-1-ium
SMILESC=CCCC[C@H]1[C@H](OC(C)(C)C)[C@@H](OC(C)(C)C)C=[N+]1[O-]
InChIInChI=1S/C17H31NO3/c1-8-9-10-11-13-15(21-17(5,6)7)14(12-18(13)19)20-16(2,3)4/h8,12-15H,1,9-11H2,2-7H3/t13-,14-,15-/m0/s1
InChIKeyDXSGVJMYBQQKCR-KKUMJFAQSA-N
MW297.44 g/mol
LogP3.67
Rot. Bonds6

About (2S,3S,4S)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-2-pent-4-enyl-3,4-dihydro-2H-pyrrol-1-ium

(2S,3S,4S)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-2-pent-4-enyl-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 71519133) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is (2S,3S,4S)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-2-pent-4-enyl-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name(2S,3S,4S)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-2-pent-4-enyl-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID71519133
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name(2S,3S,4S)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-2-pent-4-enyl-3,4-dihydro-2H-pyrrol-1-ium
SMILESC=CCCC[C@H]1[C@H](OC(C)(C)C)[C@@H](OC(C)(C)C)C=[N+]1[O-]
InChIInChI=1S/C17H31NO3/c1-8-9-10-11-13-15(21-17(5,6)7)14(12-18(13)19)20-16(2,3)4/h8,12-15H,1,9-11H2,2-7H3/t13-,14-,15-/m0/s1
InChIKeyDXSGVJMYBQQKCR-KKUMJFAQSA-N
XLogP3.67
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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1-pent-4-enyl-4-prop-2-enoxycyclohexane
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trans-(1R,2R)-1-methyl-2-pent-4-enylcyclopropan-1-ol
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CID 81010677
tert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate
CID 12034472
hex-5-enylcyclopentane
CID 20565123
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CID 114451440

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-2-pent-4-enyl-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of (2S,3S,4S)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-2-pent-4-enyl-3,4-dihydro-2H-pyrrol-1-ium (CID 71519133) is (2S,3S,4S)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-2-pent-4-enyl-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for (2S,3S,4S)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-2-pent-4-enyl-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for (2S,3S,4S)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-2-pent-4-enyl-3,4-dihydro-2H-pyrrol-1-ium is C=CCCC[C@H]1[C@H](OC(C)(C)C)[C@@H](OC(C)(C)C)C=[N+]1[O-].
What is the InChIKey of (2S,3S,4S)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-2-pent-4-enyl-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is DXSGVJMYBQQKCR-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H31NO3/c1-8-9-10-11-13-15(21-17(5,6)7)14(12-18(13)19)20-16(2,3)4/h8,12-15H,1,9-11H2,2-7H3/t13-,14-,15-/m0/s1.
What are the key properties of (2S,3S,4S)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-2-pent-4-enyl-3,4-dihydro-2H-pyrrol-1-ium?
(2S,3S,4S)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-2-pent-4-enyl-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 297.44 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3,4-bis[(2-methylpropan-2-yl)oxy]-1-oxido-2-pent-4-enyl-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 71519133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).