(6Z)-6-(3-hexyl-2,5-dioxocyclopentylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile

C24H34N2O2 — CID 164763492

IUPAC(6Z)-6-(3-hexyl-2,5-dioxocyclopentylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile
SMILESCCCCCCC1CC(=O)/C(=C2\CC(C)(C)CC(N3CCCC3)=C2C#N)C1=O
InChIInChI=1S/C24H34N2O2/c1-4-5-6-7-10-17-13-21(27)22(23(17)28)18-14-24(2,3)15-20(19(18)16-25)26-11-8-9-12-26/h17H,4-15H2,1-3H3/b22-18-
InChIKeyMUVBMBSPIFCGKP-PYCFMQQDSA-N
MW382.55 g/mol
LogP5.10
Rot. Bonds6

About (6Z)-6-(3-hexyl-2,5-dioxocyclopentylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile

(6Z)-6-(3-hexyl-2,5-dioxocyclopentylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile (PubChem CID 164763492) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is (6Z)-6-(3-hexyl-2,5-dioxocyclopentylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile.

Molecular Properties

Compound Name(6Z)-6-(3-hexyl-2,5-dioxocyclopentylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile
PubChem CID164763492
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
IUPAC Name(6Z)-6-(3-hexyl-2,5-dioxocyclopentylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile
SMILESCCCCCCC1CC(=O)/C(=C2\CC(C)(C)CC(N3CCCC3)=C2C#N)C1=O
InChIInChI=1S/C24H34N2O2/c1-4-5-6-7-10-17-13-21(27)22(23(17)28)18-14-24(2,3)15-20(19(18)16-25)26-11-8-9-12-26/h17H,4-15H2,1-3H3/b22-18-
InChIKeyMUVBMBSPIFCGKP-PYCFMQQDSA-N
XLogP5.10
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-6-(3-hexyl-2,5-dioxocyclopentylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile?
The IUPAC name of (6Z)-6-(3-hexyl-2,5-dioxocyclopentylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile (CID 164763492) is (6Z)-6-(3-hexyl-2,5-dioxocyclopentylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile.
What is the SMILES notation for (6Z)-6-(3-hexyl-2,5-dioxocyclopentylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile?
The canonical SMILES for (6Z)-6-(3-hexyl-2,5-dioxocyclopentylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile is CCCCCCC1CC(=O)/C(=C2\CC(C)(C)CC(N3CCCC3)=C2C#N)C1=O.
What is the InChIKey of (6Z)-6-(3-hexyl-2,5-dioxocyclopentylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile?
The InChIKey is MUVBMBSPIFCGKP-PYCFMQQDSA-N. The full InChI is InChI=1S/C24H34N2O2/c1-4-5-6-7-10-17-13-21(27)22(23(17)28)18-14-24(2,3)15-20(19(18)16-25)26-11-8-9-12-26/h17H,4-15H2,1-3H3/b22-18-.
What are the key properties of (6Z)-6-(3-hexyl-2,5-dioxocyclopentylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile?
(6Z)-6-(3-hexyl-2,5-dioxocyclopentylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile has a molecular weight of 382.55 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-(3-hexyl-2,5-dioxocyclopentylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile is sourced from PubChem (CID 164763492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).