2-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione

C18H29NO2 — CID 6919995

IUPAC2-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC[C@H]1C[C@@H](C/N=C/C2C(=O)CC(C)(C)CC2=O)C1(C)C
InChIInChI=1S/C18H29NO2/c1-6-12-7-13(18(12,4)5)10-19-11-14-15(20)8-17(2,3)9-16(14)21/h11-14H,6-10H2,1-5H3/b19-11+/t12-,13-/m0/s1
InChIKeyBOGCDJZTFYILHV-VTCVBAAXSA-N
MW291.44 g/mol
LogP3.70
Rot. Bonds4

About 2-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione

2-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 6919995) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID6919995
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name2-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC[C@H]1C[C@@H](C/N=C/C2C(=O)CC(C)(C)CC2=O)C1(C)C
InChIInChI=1S/C18H29NO2/c1-6-12-7-13(18(12,4)5)10-19-11-14-15(20)8-17(2,3)9-16(14)21/h11-14H,6-10H2,1-5H3/b19-11+/t12-,13-/m0/s1
InChIKeyBOGCDJZTFYILHV-VTCVBAAXSA-N
XLogP3.70
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione (CID 6919995) is 2-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione is CC[C@H]1C[C@@H](C/N=C/C2C(=O)CC(C)(C)CC2=O)C1(C)C.
What is the InChIKey of 2-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is BOGCDJZTFYILHV-VTCVBAAXSA-N. The full InChI is InChI=1S/C18H29NO2/c1-6-12-7-13(18(12,4)5)10-19-11-14-15(20)8-17(2,3)9-16(14)21/h11-14H,6-10H2,1-5H3/b19-11+/t12-,13-/m0/s1.
What are the key properties of 2-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 291.44 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 6919995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).