1-but-2-ynyl-3-methylcyclopentane-1-carbaldehyde

C11H16O — CID 130672813

IUPAC1-but-2-ynyl-3-methylcyclopentane-1-carbaldehyde
SMILESCC#CCC1(C=O)CCC(C)C1
InChIInChI=1S/C11H16O/c1-3-4-6-11(9-12)7-5-10(2)8-11/h9-10H,5-8H2,1-2H3
InChIKeyCZDCEHXOXKDAAG-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.41
Rot. Bonds2

About 1-but-2-ynyl-3-methylcyclopentane-1-carbaldehyde

1-but-2-ynyl-3-methylcyclopentane-1-carbaldehyde (PubChem CID 130672813) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 1-but-2-ynyl-3-methylcyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name1-but-2-ynyl-3-methylcyclopentane-1-carbaldehyde
PubChem CID130672813
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name1-but-2-ynyl-3-methylcyclopentane-1-carbaldehyde
SMILESCC#CCC1(C=O)CCC(C)C1
InChIInChI=1S/C11H16O/c1-3-4-6-11(9-12)7-5-10(2)8-11/h9-10H,5-8H2,1-2H3
InChIKeyCZDCEHXOXKDAAG-UHFFFAOYSA-N
XLogP2.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-methylcyclopentane-1-carbaldehyde
CID 131143277
1-(2-chloroethyl)-3-methylcyclohexane-1-carbaldehyde
CID 130704241
3-methyl-1-(1,3-thiazol-2-ylmethyl)cyclopentane-1-carbaldehyde
CID 130646206
3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde
CID 131142601
1-(2-hydroxypropyl)-4-methylcyclohexane-1-carbaldehyde
CID 130630803
4-methyl-1-(3-methylbut-2-enyl)cyclohexane-1-carbaldehyde
CID 130743601
1-cyclopropyl-3-methylcyclopentane-1-carbaldehyde
CID 130680477
2-but-2-ynyl-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde
CID 130631979
1,3-diethylcyclopentane-1-carbaldehyde
CID 126998053
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methylcyclohexane-1-carbaldehyde
CID 113336149
2-(1-ethenyl-4-methylcyclohexyl)acetaldehyde
CID 130026349
1-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-4-methylcyclohexane-1-carbaldehyde
CID 104554521

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-3-methylcyclopentane-1-carbaldehyde?
The IUPAC name of 1-but-2-ynyl-3-methylcyclopentane-1-carbaldehyde (CID 130672813) is 1-but-2-ynyl-3-methylcyclopentane-1-carbaldehyde.
What is the SMILES notation for 1-but-2-ynyl-3-methylcyclopentane-1-carbaldehyde?
The canonical SMILES for 1-but-2-ynyl-3-methylcyclopentane-1-carbaldehyde is CC#CCC1(C=O)CCC(C)C1.
What is the InChIKey of 1-but-2-ynyl-3-methylcyclopentane-1-carbaldehyde?
The InChIKey is CZDCEHXOXKDAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-3-4-6-11(9-12)7-5-10(2)8-11/h9-10H,5-8H2,1-2H3.
What are the key properties of 1-but-2-ynyl-3-methylcyclopentane-1-carbaldehyde?
1-but-2-ynyl-3-methylcyclopentane-1-carbaldehyde has a molecular weight of 164.25 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-3-methylcyclopentane-1-carbaldehyde is sourced from PubChem (CID 130672813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).