8-imino-9-methyl-2-[(2-propylcyclohexyl)methyl]dec-1-en-3-one

C21H37NO — CID 90933944

IUPAC8-imino-9-methyl-2-[(2-propylcyclohexyl)methyl]dec-1-en-3-one
SMILES[H]/N=C(/CCCCC(=O)C(=C)CC1CCCCC1CCC)C(C)C
InChIInChI=1S/C21H37NO/c1-5-10-18-11-6-7-12-19(18)15-17(4)21(23)14-9-8-13-20(22)16(2)3/h16,18-19,22H,4-15H2,1-3H3/b22-20-
InChIKeyXWOGQKNFHHURGL-XDOYNYLZSA-N
MW319.53 g/mol
LogP6.34
Rot. Bonds11

About 8-imino-9-methyl-2-[(2-propylcyclohexyl)methyl]dec-1-en-3-one

8-imino-9-methyl-2-[(2-propylcyclohexyl)methyl]dec-1-en-3-one (PubChem CID 90933944) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 8-imino-9-methyl-2-[(2-propylcyclohexyl)methyl]dec-1-en-3-one.

Molecular Properties

Compound Name8-imino-9-methyl-2-[(2-propylcyclohexyl)methyl]dec-1-en-3-one
PubChem CID90933944
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name8-imino-9-methyl-2-[(2-propylcyclohexyl)methyl]dec-1-en-3-one
SMILES[H]/N=C(/CCCCC(=O)C(=C)CC1CCCCC1CCC)C(C)C
InChIInChI=1S/C21H37NO/c1-5-10-18-11-6-7-12-19(18)15-17(4)21(23)14-9-8-13-20(22)16(2)3/h16,18-19,22H,4-15H2,1-3H3/b22-20-
InChIKeyXWOGQKNFHHURGL-XDOYNYLZSA-N
XLogP6.34
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)-5-cycloheptyl-5-imino-3-methylpent-2-ene-1,4-dione
CID 91195423
1-(1-Ethanimidoylcyclohexyl)-3-methylidenepentane-1,4-dione
CID 155274383
(6R)-2-imino-6-methyl-5-methylideneoctan-3-one
CID 163421128
(3R,6R)-5-imino-6-methyl-4-methylidene-3-propan-2-ylundecan-2-one
CID 163985030
5-butyl-2-[(1R,6R)-6-ethanimidoyl-3-methylcyclohex-2-en-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione
CID 167109489
(6S)-7-imino-6-prop-1-en-2-ylnonadecan-8-one
CID 169970877
(3R)-3-but-1-en-2-yl-8-imino-7-methylnonan-2-one
CID 170042436
(4S)-9-imino-2,4-dimethyldec-1-en-3-one
CID 158918079

Frequently Asked Questions

What is the IUPAC name of 8-imino-9-methyl-2-[(2-propylcyclohexyl)methyl]dec-1-en-3-one?
The IUPAC name of 8-imino-9-methyl-2-[(2-propylcyclohexyl)methyl]dec-1-en-3-one (CID 90933944) is 8-imino-9-methyl-2-[(2-propylcyclohexyl)methyl]dec-1-en-3-one.
What is the SMILES notation for 8-imino-9-methyl-2-[(2-propylcyclohexyl)methyl]dec-1-en-3-one?
The canonical SMILES for 8-imino-9-methyl-2-[(2-propylcyclohexyl)methyl]dec-1-en-3-one is [H]/N=C(/CCCCC(=O)C(=C)CC1CCCCC1CCC)C(C)C.
What is the InChIKey of 8-imino-9-methyl-2-[(2-propylcyclohexyl)methyl]dec-1-en-3-one?
The InChIKey is XWOGQKNFHHURGL-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H37NO/c1-5-10-18-11-6-7-12-19(18)15-17(4)21(23)14-9-8-13-20(22)16(2)3/h16,18-19,22H,4-15H2,1-3H3/b22-20-.
What are the key properties of 8-imino-9-methyl-2-[(2-propylcyclohexyl)methyl]dec-1-en-3-one?
8-imino-9-methyl-2-[(2-propylcyclohexyl)methyl]dec-1-en-3-one has a molecular weight of 319.53 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-imino-9-methyl-2-[(2-propylcyclohexyl)methyl]dec-1-en-3-one is sourced from PubChem (CID 90933944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).