2,7-dimethyl-1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)decane-1,8-dione

C17H29NO2 — CID 91381379

IUPAC2,7-dimethyl-1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)decane-1,8-dione
SMILESCCC(=O)C(C)CCCCC(C)C(=O)C1=NCCC1C
InChIInChI=1S/C17H29NO2/c1-5-15(19)12(2)8-6-7-9-14(4)17(20)16-13(3)10-11-18-16/h12-14H,5-11H2,1-4H3
InChIKeyPPUCZDIHFYXPCI-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.85
Rot. Bonds9

About 2,7-dimethyl-1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)decane-1,8-dione

2,7-dimethyl-1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)decane-1,8-dione (PubChem CID 91381379) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 2,7-dimethyl-1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)decane-1,8-dione.

Molecular Properties

Compound Name2,7-dimethyl-1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)decane-1,8-dione
PubChem CID91381379
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name2,7-dimethyl-1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)decane-1,8-dione
SMILESCCC(=O)C(C)CCCCC(C)C(=O)C1=NCCC1C
InChIInChI=1S/C17H29NO2/c1-5-15(19)12(2)8-6-7-9-14(4)17(20)16-13(3)10-11-18-16/h12-14H,5-11H2,1-4H3
InChIKeyPPUCZDIHFYXPCI-UHFFFAOYSA-N
XLogP3.85
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Bis(6-propyl-2,3,4,5-tetrahydropyridin-5-yl)methanone
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2-butan-2-yl-5,5-dimethyl-3H-pyrrol-4-one
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(4R)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one
CID 59615837
(4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one
CID 59615868
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CID 69098499
(3R)-3-ethyl-6-(2-methylpropyl)-5-propan-2-yliminocyclooctan-1-one
CID 70840239
7-tert-butyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecane-1,8-dione
CID 90825335
1-(3-Acetyl-2,6-dimethyl-2,3,4,5-tetrahydropyridin-5-yl)propan-1-one
CID 90854745
(3S,4S)-4-(butan-2-ylideneamino)-3-propylheptan-2-one
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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)decane-1,8-dione?
The IUPAC name of 2,7-dimethyl-1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)decane-1,8-dione (CID 91381379) is 2,7-dimethyl-1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)decane-1,8-dione.
What is the SMILES notation for 2,7-dimethyl-1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)decane-1,8-dione?
The canonical SMILES for 2,7-dimethyl-1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)decane-1,8-dione is CCC(=O)C(C)CCCCC(C)C(=O)C1=NCCC1C.
What is the InChIKey of 2,7-dimethyl-1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)decane-1,8-dione?
The InChIKey is PPUCZDIHFYXPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-5-15(19)12(2)8-6-7-9-14(4)17(20)16-13(3)10-11-18-16/h12-14H,5-11H2,1-4H3.
What are the key properties of 2,7-dimethyl-1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)decane-1,8-dione?
2,7-dimethyl-1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)decane-1,8-dione has a molecular weight of 279.42 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)decane-1,8-dione is sourced from PubChem (CID 91381379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).