(1R)-1,4,4-trimethyl-2-oxocyclopentane-1-carbaldehyde

C9H14O2 — CID 7057168

IUPAC(1R)-1,4,4-trimethyl-2-oxocyclopentane-1-carbaldehyde
SMILESCC1(C)CC(=O)[C@@](C)(C=O)C1
InChIInChI=1S/C9H14O2/c1-8(2)4-7(11)9(3,5-8)6-10/h6H,4-5H2,1-3H3/t9-/m1/s1
InChIKeyWFZUMRRSSAKEIO-SECBINFHSA-N
MW154.21 g/mol
LogP1.58
Rot. Bonds1

About (1R)-1,4,4-trimethyl-2-oxocyclopentane-1-carbaldehyde

(1R)-1,4,4-trimethyl-2-oxocyclopentane-1-carbaldehyde (PubChem CID 7057168) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1R)-1,4,4-trimethyl-2-oxocyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name(1R)-1,4,4-trimethyl-2-oxocyclopentane-1-carbaldehyde
PubChem CID7057168
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1R)-1,4,4-trimethyl-2-oxocyclopentane-1-carbaldehyde
SMILESCC1(C)CC(=O)[C@@](C)(C=O)C1
InChIInChI=1S/C9H14O2/c1-8(2)4-7(11)9(3,5-8)6-10/h6H,4-5H2,1-3H3/t9-/m1/s1
InChIKeyWFZUMRRSSAKEIO-SECBINFHSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1,4,4-trimethyl-2-oxocyclopentane-1-carbaldehyde?
The IUPAC name of (1R)-1,4,4-trimethyl-2-oxocyclopentane-1-carbaldehyde (CID 7057168) is (1R)-1,4,4-trimethyl-2-oxocyclopentane-1-carbaldehyde.
What is the SMILES notation for (1R)-1,4,4-trimethyl-2-oxocyclopentane-1-carbaldehyde?
The canonical SMILES for (1R)-1,4,4-trimethyl-2-oxocyclopentane-1-carbaldehyde is CC1(C)CC(=O)[C@@](C)(C=O)C1.
What is the InChIKey of (1R)-1,4,4-trimethyl-2-oxocyclopentane-1-carbaldehyde?
The InChIKey is WFZUMRRSSAKEIO-SECBINFHSA-N. The full InChI is InChI=1S/C9H14O2/c1-8(2)4-7(11)9(3,5-8)6-10/h6H,4-5H2,1-3H3/t9-/m1/s1.
What are the key properties of (1R)-1,4,4-trimethyl-2-oxocyclopentane-1-carbaldehyde?
(1R)-1,4,4-trimethyl-2-oxocyclopentane-1-carbaldehyde has a molecular weight of 154.21 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1,4,4-trimethyl-2-oxocyclopentane-1-carbaldehyde is sourced from PubChem (CID 7057168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).