2,3,3-trimethyl-2-(4-methylpentanoyl)cyclopentan-1-one

C14H24O2 — CID 573846

IUPAC2,3,3-trimethyl-2-(4-methylpentanoyl)cyclopentan-1-one
SMILESCC(C)CCC(=O)C1(C)C(=O)CCC1(C)C
InChIInChI=1S/C14H24O2/c1-10(2)6-7-11(15)14(5)12(16)8-9-13(14,3)4/h10H,6-9H2,1-5H3
InChIKeyNYSHUCVOZUYMSB-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.39
Rot. Bonds4

About 2,3,3-trimethyl-2-(4-methylpentanoyl)cyclopentan-1-one

2,3,3-trimethyl-2-(4-methylpentanoyl)cyclopentan-1-one (PubChem CID 573846) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 2,3,3-trimethyl-2-(4-methylpentanoyl)cyclopentan-1-one.

Molecular Properties

Compound Name2,3,3-trimethyl-2-(4-methylpentanoyl)cyclopentan-1-one
PubChem CID573846
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name2,3,3-trimethyl-2-(4-methylpentanoyl)cyclopentan-1-one
SMILESCC(C)CCC(=O)C1(C)C(=O)CCC1(C)C
InChIInChI=1S/C14H24O2/c1-10(2)6-7-11(15)14(5)12(16)8-9-13(14,3)4/h10H,6-9H2,1-5H3
InChIKeyNYSHUCVOZUYMSB-UHFFFAOYSA-N
XLogP3.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-2-(4-methylpentanoyl)cyclopentan-1-one?
The IUPAC name of 2,3,3-trimethyl-2-(4-methylpentanoyl)cyclopentan-1-one (CID 573846) is 2,3,3-trimethyl-2-(4-methylpentanoyl)cyclopentan-1-one.
What is the SMILES notation for 2,3,3-trimethyl-2-(4-methylpentanoyl)cyclopentan-1-one?
The canonical SMILES for 2,3,3-trimethyl-2-(4-methylpentanoyl)cyclopentan-1-one is CC(C)CCC(=O)C1(C)C(=O)CCC1(C)C.
What is the InChIKey of 2,3,3-trimethyl-2-(4-methylpentanoyl)cyclopentan-1-one?
The InChIKey is NYSHUCVOZUYMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-10(2)6-7-11(15)14(5)12(16)8-9-13(14,3)4/h10H,6-9H2,1-5H3.
What are the key properties of 2,3,3-trimethyl-2-(4-methylpentanoyl)cyclopentan-1-one?
2,3,3-trimethyl-2-(4-methylpentanoyl)cyclopentan-1-one has a molecular weight of 224.34 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-2-(4-methylpentanoyl)cyclopentan-1-one is sourced from PubChem (CID 573846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).