6-imino-2,7,9-trimethyl-1-(3-propylidenecyclobutylidene)decan-5-one

C20H33NO — CID 123497107

IUPAC6-imino-2,7,9-trimethyl-1-(3-propylidenecyclobutylidene)decan-5-one
SMILES[H]/N=C(/C(=O)CCC(C)C=C1CC(=CCC)C1)C(C)CC(C)C
InChIInChI=1S/C20H33NO/c1-6-7-17-12-18(13-17)11-15(4)8-9-19(22)20(21)16(5)10-14(2)3/h7,11,14-16,21H,6,8-10,12-13H2,1-5H3/b17-7-,18-11+,21-20+
InChIKeyHSOIBIIHXNQGKX-BAKKHLIHSA-N
MW303.49 g/mol
LogP5.73
Rot. Bonds9

About 6-imino-2,7,9-trimethyl-1-(3-propylidenecyclobutylidene)decan-5-one

6-imino-2,7,9-trimethyl-1-(3-propylidenecyclobutylidene)decan-5-one (PubChem CID 123497107) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is 6-imino-2,7,9-trimethyl-1-(3-propylidenecyclobutylidene)decan-5-one.

Molecular Properties

Compound Name6-imino-2,7,9-trimethyl-1-(3-propylidenecyclobutylidene)decan-5-one
PubChem CID123497107
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name6-imino-2,7,9-trimethyl-1-(3-propylidenecyclobutylidene)decan-5-one
SMILES[H]/N=C(/C(=O)CCC(C)C=C1CC(=CCC)C1)C(C)CC(C)C
InChIInChI=1S/C20H33NO/c1-6-7-17-12-18(13-17)11-15(4)8-9-19(22)20(21)16(5)10-14(2)3/h7,11,14-16,21H,6,8-10,12-13H2,1-5H3/b17-7-,18-11+,21-20+
InChIKeyHSOIBIIHXNQGKX-BAKKHLIHSA-N
XLogP5.73
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.49
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one
CID 90875133
2-Imino-6-methyldec-8-en-3-one
CID 90885707
(E)-8-imino-3-methyl-7-methylideneundec-9-en-2-one
CID 123151880
9-Imino-3,7,10-trimethylundeca-7,10-dien-2-one
CID 123272303
6-Imino-2-(4-methylpentyl)cyclohept-4-en-1-one
CID 123590001
2-Imino-6,10-dimethyl-4-(2-methylhex-4-enyl)undec-4-ene-3,8-dione
CID 123665049
(Z)-5-(4-iminopentan-2-yl)-5-methyldec-7-en-4-one
CID 129233475
1-[7-Ethyl-5-(2-ethyl-4-imino-1-methylcyclohex-2-en-1-yl)-2,6-dimethylcyclononyl]ethanone
CID 143857915
(Z,3S)-5-ethanimidoyl-3-methylhept-5-en-2-one
CID 144390543
4-imino-2,5,6-trimethyl-3-[(E)-2,5,7,7-tetramethylnon-4-en-2-yl]cyclohex-2-en-1-one
CID 144410249
(6R)-2-imino-6-methyl-5-methylideneoctan-3-one
CID 163421128
4-imino-2,5,6-trimethyl-3-[(E)-3-methylhex-2-enyl]cyclohex-2-en-1-one
CID 163456522

Frequently Asked Questions

What is the IUPAC name of 6-imino-2,7,9-trimethyl-1-(3-propylidenecyclobutylidene)decan-5-one?
The IUPAC name of 6-imino-2,7,9-trimethyl-1-(3-propylidenecyclobutylidene)decan-5-one (CID 123497107) is 6-imino-2,7,9-trimethyl-1-(3-propylidenecyclobutylidene)decan-5-one.
What is the SMILES notation for 6-imino-2,7,9-trimethyl-1-(3-propylidenecyclobutylidene)decan-5-one?
The canonical SMILES for 6-imino-2,7,9-trimethyl-1-(3-propylidenecyclobutylidene)decan-5-one is [H]/N=C(/C(=O)CCC(C)C=C1CC(=CCC)C1)C(C)CC(C)C.
What is the InChIKey of 6-imino-2,7,9-trimethyl-1-(3-propylidenecyclobutylidene)decan-5-one?
The InChIKey is HSOIBIIHXNQGKX-BAKKHLIHSA-N. The full InChI is InChI=1S/C20H33NO/c1-6-7-17-12-18(13-17)11-15(4)8-9-19(22)20(21)16(5)10-14(2)3/h7,11,14-16,21H,6,8-10,12-13H2,1-5H3/b17-7-,18-11+,21-20+.
What are the key properties of 6-imino-2,7,9-trimethyl-1-(3-propylidenecyclobutylidene)decan-5-one?
6-imino-2,7,9-trimethyl-1-(3-propylidenecyclobutylidene)decan-5-one has a molecular weight of 303.49 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-2,7,9-trimethyl-1-(3-propylidenecyclobutylidene)decan-5-one is sourced from PubChem (CID 123497107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).