3-(4-methylideneoctyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one

C24H41NO — CID 135135961

IUPAC3-(4-methylideneoctyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one
SMILES[H]/N=C(\CC)C1=C(CCCC(=C)CCCC)CC(CCC)(CCC)CC1=O
InChIInChI=1S/C24H41NO/c1-6-10-12-19(5)13-11-14-20-17-24(15-7-2,16-8-3)18-22(26)23(20)21(25)9-4/h25H,5-18H2,1-4H3/b25-21+
InChIKeyVPHXUQDWFHTTKJ-NJNXFGOHSA-N
MW359.60 g/mol
LogP7.58
Rot. Bonds13

About 3-(4-methylideneoctyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one

3-(4-methylideneoctyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one (PubChem CID 135135961) has the molecular formula C24H41NO and a molecular weight of 359.60 g/mol. Its IUPAC name is 3-(4-methylideneoctyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4-methylideneoctyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one
PubChem CID135135961
Molecular FormulaC24H41NO
Molecular Weight359.60 g/mol
Exact Mass359.32
IUPAC Name3-(4-methylideneoctyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one
SMILES[H]/N=C(\CC)C1=C(CCCC(=C)CCCC)CC(CCC)(CCC)CC1=O
InChIInChI=1S/C24H41NO/c1-6-10-12-19(5)13-11-14-20-17-24(15-7-2,16-8-3)18-22(26)23(20)21(25)9-4/h25H,5-18H2,1-4H3/b25-21+
InChIKeyVPHXUQDWFHTTKJ-NJNXFGOHSA-N
XLogP7.58
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.60
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylideneoctyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one?
The IUPAC name of 3-(4-methylideneoctyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one (CID 135135961) is 3-(4-methylideneoctyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(4-methylideneoctyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one?
The canonical SMILES for 3-(4-methylideneoctyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one is [H]/N=C(\CC)C1=C(CCCC(=C)CCCC)CC(CCC)(CCC)CC1=O.
What is the InChIKey of 3-(4-methylideneoctyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one?
The InChIKey is VPHXUQDWFHTTKJ-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H41NO/c1-6-10-12-19(5)13-11-14-20-17-24(15-7-2,16-8-3)18-22(26)23(20)21(25)9-4/h25H,5-18H2,1-4H3/b25-21+.
What are the key properties of 3-(4-methylideneoctyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one?
3-(4-methylideneoctyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one has a molecular weight of 359.60 g/mol, XLogP of 7.58, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylideneoctyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one is sourced from PubChem (CID 135135961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).