(3aR,4R,6aS)-4-(6-methyl-5-oxononyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-2-one

C16H28N2O2 — CID 138644385

IUPAC(3aR,4R,6aS)-4-(6-methyl-5-oxononyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-2-one
SMILESCCCC(C)C(=O)CCCC[C@@H]1CC[C@@H]2NC(=O)N[C@H]12
InChIInChI=1S/C16H28N2O2/c1-3-6-11(2)14(19)8-5-4-7-12-9-10-13-15(12)18-16(20)17-13/h11-13,15H,3-10H2,1-2H3,(H2,17,18,20)/t11?,12-,13+,15-/m1/s1
InChIKeyNZLFWVYWHKDKTM-VYHDIPPYSA-N
MW280.41 g/mol
LogP3.01
Rot. Bonds8

About (3aR,4R,6aS)-4-(6-methyl-5-oxononyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-2-one

(3aR,4R,6aS)-4-(6-methyl-5-oxononyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-2-one (PubChem CID 138644385) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-(6-methyl-5-oxononyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-4-(6-methyl-5-oxononyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-2-one
PubChem CID138644385
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name(3aR,4R,6aS)-4-(6-methyl-5-oxononyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-2-one
SMILESCCCC(C)C(=O)CCCC[C@@H]1CC[C@@H]2NC(=O)N[C@H]12
InChIInChI=1S/C16H28N2O2/c1-3-6-11(2)14(19)8-5-4-7-12-9-10-13-15(12)18-16(20)17-13/h11-13,15H,3-10H2,1-2H3,(H2,17,18,20)/t11?,12-,13+,15-/m1/s1
InChIKeyNZLFWVYWHKDKTM-VYHDIPPYSA-N
XLogP3.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-4-(6-methyl-5-oxononyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-2-one?
The IUPAC name of (3aR,4R,6aS)-4-(6-methyl-5-oxononyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-2-one (CID 138644385) is (3aR,4R,6aS)-4-(6-methyl-5-oxononyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-2-one.
What is the SMILES notation for (3aR,4R,6aS)-4-(6-methyl-5-oxononyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-2-one?
The canonical SMILES for (3aR,4R,6aS)-4-(6-methyl-5-oxononyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-2-one is CCCC(C)C(=O)CCCC[C@@H]1CC[C@@H]2NC(=O)N[C@H]12.
What is the InChIKey of (3aR,4R,6aS)-4-(6-methyl-5-oxononyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-2-one?
The InChIKey is NZLFWVYWHKDKTM-VYHDIPPYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-3-6-11(2)14(19)8-5-4-7-12-9-10-13-15(12)18-16(20)17-13/h11-13,15H,3-10H2,1-2H3,(H2,17,18,20)/t11?,12-,13+,15-/m1/s1.
What are the key properties of (3aR,4R,6aS)-4-(6-methyl-5-oxononyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-2-one?
(3aR,4R,6aS)-4-(6-methyl-5-oxononyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-2-one has a molecular weight of 280.41 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-4-(6-methyl-5-oxononyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-2-one is sourced from PubChem (CID 138644385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).