1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione

C17H31NO3 — CID 134480941

IUPAC1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione
SMILESCC(=O)CCCCCCCCCCC(=O)N1CCC(O)C1
InChIInChI=1S/C17H31NO3/c1-15(19)10-8-6-4-2-3-5-7-9-11-17(21)18-13-12-16(20)14-18/h16,20H,2-14H2,1H3
InChIKeyBPPPJFXEOUEFTO-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.07
Rot. Bonds11

About 1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione

1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione (PubChem CID 134480941) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione.

Molecular Properties

Compound Name1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione
PubChem CID134480941
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione
SMILESCC(=O)CCCCCCCCCCC(=O)N1CCC(O)C1
InChIInChI=1S/C17H31NO3/c1-15(19)10-8-6-4-2-3-5-7-9-11-17(21)18-13-12-16(20)14-18/h16,20H,2-14H2,1H3
InChIKeyBPPPJFXEOUEFTO-UHFFFAOYSA-N
XLogP3.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-hydroxypiperidin-1-yl]decan-1-one
CID 94842553
1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 107028868
1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 111561727
1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 107224759
5-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 107877953
1-(3-hydroxy-4-methylpiperidin-1-yl)decan-1-one
CID 103900332
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
CID 130920541
3-ethoxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66291781
5-amino-1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 107222956
1-(3-hydroxypiperidin-1-yl)-5-methoxypentan-1-one
CID 110909883
1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one
CID 111561657
1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione?
The IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione (CID 134480941) is 1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione.
What is the SMILES notation for 1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione?
The canonical SMILES for 1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione is CC(=O)CCCCCCCCCCC(=O)N1CCC(O)C1.
What is the InChIKey of 1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione?
The InChIKey is BPPPJFXEOUEFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-15(19)10-8-6-4-2-3-5-7-9-11-17(21)18-13-12-16(20)14-18/h16,20H,2-14H2,1H3.
What are the key properties of 1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione?
1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione has a molecular weight of 297.44 g/mol, XLogP of 3.07, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione is sourced from PubChem (CID 134480941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).