1-ethyl-1-pent-2-enylpyrrolidin-1-ium-3,4-diol

C11H22NO2+ — CID 71158237

IUPAC1-ethyl-1-pent-2-enylpyrrolidin-1-ium-3,4-diol
SMILESCCC=CC[N+]1(CC)CC(O)C(O)C1
InChIInChI=1S/C11H22NO2/c1-3-5-6-7-12(4-2)8-10(13)11(14)9-12/h5-6,10-11,13-14H,3-4,7-9H2,1-2H3/q+1
InChIKeyCQNVZJONWALWDW-UHFFFAOYSA-N
MW200.30 g/mol
LogP0.52
Rot. Bonds4

About 1-ethyl-1-pent-2-enylpyrrolidin-1-ium-3,4-diol

1-ethyl-1-pent-2-enylpyrrolidin-1-ium-3,4-diol (PubChem CID 71158237) has the molecular formula C11H22NO2+ and a molecular weight of 200.30 g/mol. Its IUPAC name is 1-ethyl-1-pent-2-enylpyrrolidin-1-ium-3,4-diol.

Molecular Properties

Compound Name1-ethyl-1-pent-2-enylpyrrolidin-1-ium-3,4-diol
PubChem CID71158237
Molecular FormulaC11H22NO2+
Molecular Weight200.30 g/mol
Exact Mass200.16
IUPAC Name1-ethyl-1-pent-2-enylpyrrolidin-1-ium-3,4-diol
SMILESCCC=CC[N+]1(CC)CC(O)C(O)C1
InChIInChI=1S/C11H22NO2/c1-3-5-6-7-12(4-2)8-10(13)11(14)9-12/h5-6,10-11,13-14H,3-4,7-9H2,1-2H3/q+1
InChIKeyCQNVZJONWALWDW-UHFFFAOYSA-N
XLogP0.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-hex-3-enylcyclopropan-1-ol
CID 123588538
pentadeca-3,6,9,12-tetraene
CID 123748490
hex-3-ene;sulfane
CID 174453265
hex-3-ene;hydrochloride
CID 159012047
(Z)-hex-3-ene;methylazanium
CID 158917607
magnesium;(Z)-hex-3-ene;dibromide
CID 175085917
docosa-2,4,7,10,13,16,19-heptaen-1-ol
CID 74387239
3-methylidene-2-[(Z)-pent-2-enyl]cyclopentan-1-ol
CID 134813924
(3Z,7Z,11Z)-tetradeca-3,7,11-triene
CID 123167975
(7Z)-deca-3,7-diene
CID 173009236
acetic acid;(Z)-hex-3-ene
CID 87142970
(2R)-2-ethylcyclopropan-1-ol
CID 173498082

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-pent-2-enylpyrrolidin-1-ium-3,4-diol?
The IUPAC name of 1-ethyl-1-pent-2-enylpyrrolidin-1-ium-3,4-diol (CID 71158237) is 1-ethyl-1-pent-2-enylpyrrolidin-1-ium-3,4-diol.
What is the SMILES notation for 1-ethyl-1-pent-2-enylpyrrolidin-1-ium-3,4-diol?
The canonical SMILES for 1-ethyl-1-pent-2-enylpyrrolidin-1-ium-3,4-diol is CCC=CC[N+]1(CC)CC(O)C(O)C1.
What is the InChIKey of 1-ethyl-1-pent-2-enylpyrrolidin-1-ium-3,4-diol?
The InChIKey is CQNVZJONWALWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO2/c1-3-5-6-7-12(4-2)8-10(13)11(14)9-12/h5-6,10-11,13-14H,3-4,7-9H2,1-2H3/q+1.
What are the key properties of 1-ethyl-1-pent-2-enylpyrrolidin-1-ium-3,4-diol?
1-ethyl-1-pent-2-enylpyrrolidin-1-ium-3,4-diol has a molecular weight of 200.30 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-pent-2-enylpyrrolidin-1-ium-3,4-diol is sourced from PubChem (CID 71158237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).