1-cyclohexa-1,5-dien-1-yloxy-3-(2-hydroxyethylamino)propan-2-ol;ethane

C13H25NO3 — CID 142468551

IUPAC1-cyclohexa-1,5-dien-1-yloxy-3-(2-hydroxyethylamino)propan-2-ol;ethane
SMILESCC.OCCNCC(O)COC1=CCCC=C1
InChIInChI=1S/C11H19NO3.C2H6/c13-7-6-12-8-10(14)9-15-11-4-2-1-3-5-11;1-2/h2,4-5,10,12-14H,1,3,6-9H2;1-2H3
InChIKeyCQPPCFIGNMOLHJ-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.21
Rot. Bonds7

About 1-cyclohexa-1,5-dien-1-yloxy-3-(2-hydroxyethylamino)propan-2-ol;ethane

1-cyclohexa-1,5-dien-1-yloxy-3-(2-hydroxyethylamino)propan-2-ol;ethane (PubChem CID 142468551) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yloxy-3-(2-hydroxyethylamino)propan-2-ol;ethane.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yloxy-3-(2-hydroxyethylamino)propan-2-ol;ethane
PubChem CID142468551
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name1-cyclohexa-1,5-dien-1-yloxy-3-(2-hydroxyethylamino)propan-2-ol;ethane
SMILESCC.OCCNCC(O)COC1=CCCC=C1
InChIInChI=1S/C11H19NO3.C2H6/c13-7-6-12-8-10(14)9-15-11-4-2-1-3-5-11;1-2/h2,4-5,10,12-14H,1,3,6-9H2;1-2H3
InChIKeyCQPPCFIGNMOLHJ-UHFFFAOYSA-N
XLogP1.21
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yloxy-3-(2-hydroxyethylamino)propan-2-ol;ethane?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yloxy-3-(2-hydroxyethylamino)propan-2-ol;ethane (CID 142468551) is 1-cyclohexa-1,5-dien-1-yloxy-3-(2-hydroxyethylamino)propan-2-ol;ethane.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yloxy-3-(2-hydroxyethylamino)propan-2-ol;ethane?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yloxy-3-(2-hydroxyethylamino)propan-2-ol;ethane is CC.OCCNCC(O)COC1=CCCC=C1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yloxy-3-(2-hydroxyethylamino)propan-2-ol;ethane?
The InChIKey is CQPPCFIGNMOLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3.C2H6/c13-7-6-12-8-10(14)9-15-11-4-2-1-3-5-11;1-2/h2,4-5,10,12-14H,1,3,6-9H2;1-2H3.
What are the key properties of 1-cyclohexa-1,5-dien-1-yloxy-3-(2-hydroxyethylamino)propan-2-ol;ethane?
1-cyclohexa-1,5-dien-1-yloxy-3-(2-hydroxyethylamino)propan-2-ol;ethane has a molecular weight of 243.35 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yloxy-3-(2-hydroxyethylamino)propan-2-ol;ethane is sourced from PubChem (CID 142468551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).