4-(C-ethyl-N-nonylcarbonimidoyl)heptane-3,5-dione

C19H35NO2 — CID 123470993

IUPAC4-(C-ethyl-N-nonylcarbonimidoyl)heptane-3,5-dione
SMILESCCCCCCCCC/N=C(\CC)C(C(=O)CC)C(=O)CC
InChIInChI=1S/C19H35NO2/c1-5-9-10-11-12-13-14-15-20-16(6-2)19(17(21)7-3)18(22)8-4/h19H,5-15H2,1-4H3/b20-16+
InChIKeyOLGMAZMRXGOHAZ-CAPFRKAQSA-N
MW309.49 g/mol
LogP5.16
Rot. Bonds14

About 4-(C-ethyl-N-nonylcarbonimidoyl)heptane-3,5-dione

4-(C-ethyl-N-nonylcarbonimidoyl)heptane-3,5-dione (PubChem CID 123470993) has the molecular formula C19H35NO2 and a molecular weight of 309.49 g/mol. Its IUPAC name is 4-(C-ethyl-N-nonylcarbonimidoyl)heptane-3,5-dione.

Molecular Properties

Compound Name4-(C-ethyl-N-nonylcarbonimidoyl)heptane-3,5-dione
PubChem CID123470993
Molecular FormulaC19H35NO2
Molecular Weight309.49 g/mol
Exact Mass309.27
IUPAC Name4-(C-ethyl-N-nonylcarbonimidoyl)heptane-3,5-dione
SMILESCCCCCCCCC/N=C(\CC)C(C(=O)CC)C(=O)CC
InChIInChI=1S/C19H35NO2/c1-5-9-10-11-12-13-14-15-20-16(6-2)19(17(21)7-3)18(22)8-4/h19H,5-15H2,1-4H3/b20-16+
InChIKeyOLGMAZMRXGOHAZ-CAPFRKAQSA-N
XLogP5.16
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,7-dimethyl-1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)decane-1,8-dione
CID 91381379
4-(2-Ethylhexylimino)pentan-2-one
CID 118001969
(3S,4S)-4-(butan-2-ylideneamino)-3-propylheptan-2-one
CID 118508526
4-Methyl-2-methyliminooctane-3,5-dione
CID 123976854
1-(Butan-2-ylideneamino)pentan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium
CID 148791418
4-Methanidyl-2,2,6,6-tetramethylheptan-3-one;1-(pentan-2-ylideneamino)butan-2-one;yttrium
CID 149520880
4-(6-Methyl-2,3,4,5-tetrahydropyridin-4-yl)butan-2-one
CID 166899000
6-(Cyclohexylimino)-3,7-diethylnonan-4-one
CID 170678649
1-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethylbutan-1-one
CID 83963280
1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpentan-1-one
CID 83963281
1-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethylpentan-1-one
CID 83963283
1-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-4-methylpentan-1-one
CID 83963284

Frequently Asked Questions

What is the IUPAC name of 4-(C-ethyl-N-nonylcarbonimidoyl)heptane-3,5-dione?
The IUPAC name of 4-(C-ethyl-N-nonylcarbonimidoyl)heptane-3,5-dione (CID 123470993) is 4-(C-ethyl-N-nonylcarbonimidoyl)heptane-3,5-dione.
What is the SMILES notation for 4-(C-ethyl-N-nonylcarbonimidoyl)heptane-3,5-dione?
The canonical SMILES for 4-(C-ethyl-N-nonylcarbonimidoyl)heptane-3,5-dione is CCCCCCCCC/N=C(\CC)C(C(=O)CC)C(=O)CC.
What is the InChIKey of 4-(C-ethyl-N-nonylcarbonimidoyl)heptane-3,5-dione?
The InChIKey is OLGMAZMRXGOHAZ-CAPFRKAQSA-N. The full InChI is InChI=1S/C19H35NO2/c1-5-9-10-11-12-13-14-15-20-16(6-2)19(17(21)7-3)18(22)8-4/h19H,5-15H2,1-4H3/b20-16+.
What are the key properties of 4-(C-ethyl-N-nonylcarbonimidoyl)heptane-3,5-dione?
4-(C-ethyl-N-nonylcarbonimidoyl)heptane-3,5-dione has a molecular weight of 309.49 g/mol, XLogP of 5.16, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(C-ethyl-N-nonylcarbonimidoyl)heptane-3,5-dione is sourced from PubChem (CID 123470993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).