(2Z,4Z)-3-chloro-6-[3-(hydroxymethyl)piperazin-1-yl]hepta-2,4,6-trien-2-ol;ethane

C14H25ClN2O2 — CID 143061391

IUPAC(2Z,4Z)-3-chloro-6-[3-(hydroxymethyl)piperazin-1-yl]hepta-2,4,6-trien-2-ol;ethane
SMILESC=C(/C=C\C(Cl)=C(/C)O)N1CCNC(CO)C1.CC
InChIInChI=1S/C12H19ClN2O2.C2H6/c1-9(3-4-12(13)10(2)17)15-6-5-14-11(7-15)8-16;1-2/h3-4,11,14,16-17H,1,5-8H2,2H3;1-2H3/b4-3-,12-10-;
InChIKeyOVFYJCOSPZEXKE-RYMTYUSESA-N
MW288.82 g/mol
LogP2.38
Rot. Bonds4

About (2Z,4Z)-3-chloro-6-[3-(hydroxymethyl)piperazin-1-yl]hepta-2,4,6-trien-2-ol;ethane

(2Z,4Z)-3-chloro-6-[3-(hydroxymethyl)piperazin-1-yl]hepta-2,4,6-trien-2-ol;ethane (PubChem CID 143061391) has the molecular formula C14H25ClN2O2 and a molecular weight of 288.82 g/mol. Its IUPAC name is (2Z,4Z)-3-chloro-6-[3-(hydroxymethyl)piperazin-1-yl]hepta-2,4,6-trien-2-ol;ethane.

Molecular Properties

Compound Name(2Z,4Z)-3-chloro-6-[3-(hydroxymethyl)piperazin-1-yl]hepta-2,4,6-trien-2-ol;ethane
PubChem CID143061391
Molecular FormulaC14H25ClN2O2
Molecular Weight288.82 g/mol
Exact Mass288.16
IUPAC Name(2Z,4Z)-3-chloro-6-[3-(hydroxymethyl)piperazin-1-yl]hepta-2,4,6-trien-2-ol;ethane
SMILESC=C(/C=C\C(Cl)=C(/C)O)N1CCNC(CO)C1.CC
InChIInChI=1S/C12H19ClN2O2.C2H6/c1-9(3-4-12(13)10(2)17)15-6-5-14-11(7-15)8-16;1-2/h3-4,11,14,16-17H,1,5-8H2,2H3;1-2H3/b4-3-,12-10-;
InChIKeyOVFYJCOSPZEXKE-RYMTYUSESA-N
XLogP2.38
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-3-chloro-6-[3-(hydroxymethyl)piperazin-1-yl]hepta-2,4,6-trien-2-ol;ethane?
The IUPAC name of (2Z,4Z)-3-chloro-6-[3-(hydroxymethyl)piperazin-1-yl]hepta-2,4,6-trien-2-ol;ethane (CID 143061391) is (2Z,4Z)-3-chloro-6-[3-(hydroxymethyl)piperazin-1-yl]hepta-2,4,6-trien-2-ol;ethane.
What is the SMILES notation for (2Z,4Z)-3-chloro-6-[3-(hydroxymethyl)piperazin-1-yl]hepta-2,4,6-trien-2-ol;ethane?
The canonical SMILES for (2Z,4Z)-3-chloro-6-[3-(hydroxymethyl)piperazin-1-yl]hepta-2,4,6-trien-2-ol;ethane is C=C(/C=C\C(Cl)=C(/C)O)N1CCNC(CO)C1.CC.
What is the InChIKey of (2Z,4Z)-3-chloro-6-[3-(hydroxymethyl)piperazin-1-yl]hepta-2,4,6-trien-2-ol;ethane?
The InChIKey is OVFYJCOSPZEXKE-RYMTYUSESA-N. The full InChI is InChI=1S/C12H19ClN2O2.C2H6/c1-9(3-4-12(13)10(2)17)15-6-5-14-11(7-15)8-16;1-2/h3-4,11,14,16-17H,1,5-8H2,2H3;1-2H3/b4-3-,12-10-;.
What are the key properties of (2Z,4Z)-3-chloro-6-[3-(hydroxymethyl)piperazin-1-yl]hepta-2,4,6-trien-2-ol;ethane?
(2Z,4Z)-3-chloro-6-[3-(hydroxymethyl)piperazin-1-yl]hepta-2,4,6-trien-2-ol;ethane has a molecular weight of 288.82 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-3-chloro-6-[3-(hydroxymethyl)piperazin-1-yl]hepta-2,4,6-trien-2-ol;ethane is sourced from PubChem (CID 143061391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).