(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol

C12H19NO3 — CID 168972823

IUPAC(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol
SMILESC=C/C=C\C=C(/C)C(O)(O)N1CCC(O)C1
InChIInChI=1S/C12H19NO3/c1-3-4-5-6-10(2)12(15,16)13-8-7-11(14)9-13/h3-6,11,14-16H,1,7-9H2,2H3/b5-4-,10-6+
InChIKeyLHVRWDYDGWCILE-VWJYOPCBSA-N
MW225.29 g/mol
LogP0.38
Rot. Bonds4

About (2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol

(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol (PubChem CID 168972823) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol.

Molecular Properties

Compound Name(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol
PubChem CID168972823
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol
SMILESC=C/C=C\C=C(/C)C(O)(O)N1CCC(O)C1
InChIInChI=1S/C12H19NO3/c1-3-4-5-6-10(2)12(15,16)13-8-7-11(14)9-13/h3-6,11,14-16H,1,7-9H2,2H3/b5-4-,10-6+
InChIKeyLHVRWDYDGWCILE-VWJYOPCBSA-N
XLogP0.38
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol?
The IUPAC name of (2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol (CID 168972823) is (2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol.
What is the SMILES notation for (2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol?
The canonical SMILES for (2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol is C=C/C=C\C=C(/C)C(O)(O)N1CCC(O)C1.
What is the InChIKey of (2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol?
The InChIKey is LHVRWDYDGWCILE-VWJYOPCBSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-4-5-6-10(2)12(15,16)13-8-7-11(14)9-13/h3-6,11,14-16H,1,7-9H2,2H3/b5-4-,10-6+.
What are the key properties of (2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol?
(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol has a molecular weight of 225.29 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol is sourced from PubChem (CID 168972823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).