2-methyl-5-(1-oxopropan-2-yl)cyclopent-2-ene-1-carbaldehyde

C10H14O2 — CID 101410502

IUPAC2-methyl-5-(1-oxopropan-2-yl)cyclopent-2-ene-1-carbaldehyde
SMILESCC1=CCC(C(C)C=O)C1C=O
InChIInChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h3,5-6,8-10H,4H2,1-2H3
InChIKeySSICLPRUDVLZGR-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.60
Rot. Bonds3

About 2-methyl-5-(1-oxopropan-2-yl)cyclopent-2-ene-1-carbaldehyde

2-methyl-5-(1-oxopropan-2-yl)cyclopent-2-ene-1-carbaldehyde (PubChem CID 101410502) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-methyl-5-(1-oxopropan-2-yl)cyclopent-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5-(1-oxopropan-2-yl)cyclopent-2-ene-1-carbaldehyde
PubChem CID101410502
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2-methyl-5-(1-oxopropan-2-yl)cyclopent-2-ene-1-carbaldehyde
SMILESCC1=CCC(C(C)C=O)C1C=O
InChIInChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h3,5-6,8-10H,4H2,1-2H3
InChIKeySSICLPRUDVLZGR-UHFFFAOYSA-N
XLogP1.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1-oxopropan-2-yl)cyclopent-2-ene-1-carbaldehyde?
The IUPAC name of 2-methyl-5-(1-oxopropan-2-yl)cyclopent-2-ene-1-carbaldehyde (CID 101410502) is 2-methyl-5-(1-oxopropan-2-yl)cyclopent-2-ene-1-carbaldehyde.
What is the SMILES notation for 2-methyl-5-(1-oxopropan-2-yl)cyclopent-2-ene-1-carbaldehyde?
The canonical SMILES for 2-methyl-5-(1-oxopropan-2-yl)cyclopent-2-ene-1-carbaldehyde is CC1=CCC(C(C)C=O)C1C=O.
What is the InChIKey of 2-methyl-5-(1-oxopropan-2-yl)cyclopent-2-ene-1-carbaldehyde?
The InChIKey is SSICLPRUDVLZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h3,5-6,8-10H,4H2,1-2H3.
What are the key properties of 2-methyl-5-(1-oxopropan-2-yl)cyclopent-2-ene-1-carbaldehyde?
2-methyl-5-(1-oxopropan-2-yl)cyclopent-2-ene-1-carbaldehyde has a molecular weight of 166.22 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1-oxopropan-2-yl)cyclopent-2-ene-1-carbaldehyde is sourced from PubChem (CID 101410502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).