4-(5-methylideneocta-1,3,6-trien-4-yl)pyrrolidin-2-ol

C13H19NO — CID 123898503

IUPAC4-(5-methylideneocta-1,3,6-trien-4-yl)pyrrolidin-2-ol
SMILESC=CC=C(C(=C)C=CC)C1CNC(O)C1
InChIInChI=1S/C13H19NO/c1-4-6-10(3)12(7-5-2)11-8-13(15)14-9-11/h4-7,11,13-15H,2-3,8-9H2,1H3
InChIKeyHOWGKMNILVRWQL-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.16
Rot. Bonds4

About 4-(5-methylideneocta-1,3,6-trien-4-yl)pyrrolidin-2-ol

4-(5-methylideneocta-1,3,6-trien-4-yl)pyrrolidin-2-ol (PubChem CID 123898503) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 4-(5-methylideneocta-1,3,6-trien-4-yl)pyrrolidin-2-ol.

Molecular Properties

Compound Name4-(5-methylideneocta-1,3,6-trien-4-yl)pyrrolidin-2-ol
PubChem CID123898503
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name4-(5-methylideneocta-1,3,6-trien-4-yl)pyrrolidin-2-ol
SMILESC=CC=C(C(=C)C=CC)C1CNC(O)C1
InChIInChI=1S/C13H19NO/c1-4-6-10(3)12(7-5-2)11-8-13(15)14-9-11/h4-7,11,13-15H,2-3,8-9H2,1H3
InChIKeyHOWGKMNILVRWQL-UHFFFAOYSA-N
XLogP2.16
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylideneocta-1,3,6-trien-4-yl)pyrrolidin-2-ol?
The IUPAC name of 4-(5-methylideneocta-1,3,6-trien-4-yl)pyrrolidin-2-ol (CID 123898503) is 4-(5-methylideneocta-1,3,6-trien-4-yl)pyrrolidin-2-ol.
What is the SMILES notation for 4-(5-methylideneocta-1,3,6-trien-4-yl)pyrrolidin-2-ol?
The canonical SMILES for 4-(5-methylideneocta-1,3,6-trien-4-yl)pyrrolidin-2-ol is C=CC=C(C(=C)C=CC)C1CNC(O)C1.
What is the InChIKey of 4-(5-methylideneocta-1,3,6-trien-4-yl)pyrrolidin-2-ol?
The InChIKey is HOWGKMNILVRWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-4-6-10(3)12(7-5-2)11-8-13(15)14-9-11/h4-7,11,13-15H,2-3,8-9H2,1H3.
What are the key properties of 4-(5-methylideneocta-1,3,6-trien-4-yl)pyrrolidin-2-ol?
4-(5-methylideneocta-1,3,6-trien-4-yl)pyrrolidin-2-ol has a molecular weight of 205.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylideneocta-1,3,6-trien-4-yl)pyrrolidin-2-ol is sourced from PubChem (CID 123898503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).