1-[3-(dimethylamino)piperidin-1-yl]-3,7,11-trimethyldodeca-2,6,10-trien-1-one

C22H38N2O — CID 54177070

IUPAC1-[3-(dimethylamino)piperidin-1-yl]-3,7,11-trimethyldodeca-2,6,10-trien-1-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(=O)N1CCCC(N(C)C)C1
InChIInChI=1S/C22H38N2O/c1-18(2)10-7-11-19(3)12-8-13-20(4)16-22(25)24-15-9-14-21(17-24)23(5)6/h10,12,16,21H,7-9,11,13-15,17H2,1-6H3
InChIKeyOZDDMGCQTDINJX-UHFFFAOYSA-N
MW346.56 g/mol
LogP4.96
Rot. Bonds8

About 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11-trimethyldodeca-2,6,10-trien-1-one

1-[3-(dimethylamino)piperidin-1-yl]-3,7,11-trimethyldodeca-2,6,10-trien-1-one (PubChem CID 54177070) has the molecular formula C22H38N2O and a molecular weight of 346.56 g/mol. Its IUPAC name is 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11-trimethyldodeca-2,6,10-trien-1-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)piperidin-1-yl]-3,7,11-trimethyldodeca-2,6,10-trien-1-one
PubChem CID54177070
Molecular FormulaC22H38N2O
Molecular Weight346.56 g/mol
Exact Mass346.30
IUPAC Name1-[3-(dimethylamino)piperidin-1-yl]-3,7,11-trimethyldodeca-2,6,10-trien-1-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(=O)N1CCCC(N(C)C)C1
InChIInChI=1S/C22H38N2O/c1-18(2)10-7-11-19(3)12-8-13-20(4)16-22(25)24-15-9-14-21(17-24)23(5)6/h10,12,16,21H,7-9,11,13-15,17H2,1-6H3
InChIKeyOZDDMGCQTDINJX-UHFFFAOYSA-N
XLogP4.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11-trimethyldodeca-2,6,10-trien-1-one?
The IUPAC name of 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11-trimethyldodeca-2,6,10-trien-1-one (CID 54177070) is 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11-trimethyldodeca-2,6,10-trien-1-one.
What is the SMILES notation for 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11-trimethyldodeca-2,6,10-trien-1-one?
The canonical SMILES for 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11-trimethyldodeca-2,6,10-trien-1-one is CC(C)=CCCC(C)=CCCC(C)=CC(=O)N1CCCC(N(C)C)C1.
What is the InChIKey of 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11-trimethyldodeca-2,6,10-trien-1-one?
The InChIKey is OZDDMGCQTDINJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O/c1-18(2)10-7-11-19(3)12-8-13-20(4)16-22(25)24-15-9-14-21(17-24)23(5)6/h10,12,16,21H,7-9,11,13-15,17H2,1-6H3.
What are the key properties of 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11-trimethyldodeca-2,6,10-trien-1-one?
1-[3-(dimethylamino)piperidin-1-yl]-3,7,11-trimethyldodeca-2,6,10-trien-1-one has a molecular weight of 346.56 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11-trimethyldodeca-2,6,10-trien-1-one is sourced from PubChem (CID 54177070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).