8-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methyldodeca-2,4,6-trien-1-one

C18H29NO3 — CID 85145904

IUPAC8-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methyldodeca-2,4,6-trien-1-one
SMILESCCCCC(O)C=C(C)C=CC=CC(=O)N1CCCC1CO
InChIInChI=1S/C18H29NO3/c1-3-4-10-17(21)13-15(2)8-5-6-11-18(22)19-12-7-9-16(19)14-20/h5-6,8,11,13,16-17,20-21H,3-4,7,9-10,12,14H2,1-2H3
InChIKeyDBHVIZGJTLWNTC-UHFFFAOYSA-N
MW307.43 g/mol
LogP2.58
Rot. Bonds8

About 8-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methyldodeca-2,4,6-trien-1-one

8-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methyldodeca-2,4,6-trien-1-one (PubChem CID 85145904) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 8-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methyldodeca-2,4,6-trien-1-one.

Molecular Properties

Compound Name8-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methyldodeca-2,4,6-trien-1-one
PubChem CID85145904
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name8-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methyldodeca-2,4,6-trien-1-one
SMILESCCCCC(O)C=C(C)C=CC=CC(=O)N1CCCC1CO
InChIInChI=1S/C18H29NO3/c1-3-4-10-17(21)13-15(2)8-5-6-11-18(22)19-12-7-9-16(19)14-20/h5-6,8,11,13,16-17,20-21H,3-4,7,9-10,12,14H2,1-2H3
InChIKeyDBHVIZGJTLWNTC-UHFFFAOYSA-N
XLogP2.58
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methyldodeca-2,4,6-trien-1-one?
The IUPAC name of 8-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methyldodeca-2,4,6-trien-1-one (CID 85145904) is 8-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methyldodeca-2,4,6-trien-1-one.
What is the SMILES notation for 8-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methyldodeca-2,4,6-trien-1-one?
The canonical SMILES for 8-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methyldodeca-2,4,6-trien-1-one is CCCCC(O)C=C(C)C=CC=CC(=O)N1CCCC1CO.
What is the InChIKey of 8-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methyldodeca-2,4,6-trien-1-one?
The InChIKey is DBHVIZGJTLWNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-3-4-10-17(21)13-15(2)8-5-6-11-18(22)19-12-7-9-16(19)14-20/h5-6,8,11,13,16-17,20-21H,3-4,7,9-10,12,14H2,1-2H3.
What are the key properties of 8-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methyldodeca-2,4,6-trien-1-one?
8-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methyldodeca-2,4,6-trien-1-one has a molecular weight of 307.43 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methyldodeca-2,4,6-trien-1-one is sourced from PubChem (CID 85145904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).