2-[(1R)-3-(butylsulfanylmethyl)-2,2-dimethylcyclopent-3-en-1-yl]acetaldehyde

C14H24OS — CID 15463305

IUPAC2-[(1R)-3-(butylsulfanylmethyl)-2,2-dimethylcyclopent-3-en-1-yl]acetaldehyde
SMILESCCCCSCC1=CC[C@H](CC=O)C1(C)C
InChIInChI=1S/C14H24OS/c1-4-5-10-16-11-13-7-6-12(8-9-15)14(13,2)3/h7,9,12H,4-6,8,10-11H2,1-3H3/t12-/m1/s1
InChIKeyLOHAEWUGBPBZEC-GFCCVEGCSA-N
MW240.41 g/mol
LogP4.08
Rot. Bonds7

About 2-[(1R)-3-(butylsulfanylmethyl)-2,2-dimethylcyclopent-3-en-1-yl]acetaldehyde

2-[(1R)-3-(butylsulfanylmethyl)-2,2-dimethylcyclopent-3-en-1-yl]acetaldehyde (PubChem CID 15463305) has the molecular formula C14H24OS and a molecular weight of 240.41 g/mol. Its IUPAC name is 2-[(1R)-3-(butylsulfanylmethyl)-2,2-dimethylcyclopent-3-en-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R)-3-(butylsulfanylmethyl)-2,2-dimethylcyclopent-3-en-1-yl]acetaldehyde
PubChem CID15463305
Molecular FormulaC14H24OS
Molecular Weight240.41 g/mol
Exact Mass240.15
IUPAC Name2-[(1R)-3-(butylsulfanylmethyl)-2,2-dimethylcyclopent-3-en-1-yl]acetaldehyde
SMILESCCCCSCC1=CC[C@H](CC=O)C1(C)C
InChIInChI=1S/C14H24OS/c1-4-5-10-16-11-13-7-6-12(8-9-15)14(13,2)3/h7,9,12H,4-6,8,10-11H2,1-3H3/t12-/m1/s1
InChIKeyLOHAEWUGBPBZEC-GFCCVEGCSA-N
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-(butylsulfanylmethyl)-2,2-dimethylcyclopent-3-en-1-yl]acetaldehyde?
The IUPAC name of 2-[(1R)-3-(butylsulfanylmethyl)-2,2-dimethylcyclopent-3-en-1-yl]acetaldehyde (CID 15463305) is 2-[(1R)-3-(butylsulfanylmethyl)-2,2-dimethylcyclopent-3-en-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R)-3-(butylsulfanylmethyl)-2,2-dimethylcyclopent-3-en-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1R)-3-(butylsulfanylmethyl)-2,2-dimethylcyclopent-3-en-1-yl]acetaldehyde is CCCCSCC1=CC[C@H](CC=O)C1(C)C.
What is the InChIKey of 2-[(1R)-3-(butylsulfanylmethyl)-2,2-dimethylcyclopent-3-en-1-yl]acetaldehyde?
The InChIKey is LOHAEWUGBPBZEC-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H24OS/c1-4-5-10-16-11-13-7-6-12(8-9-15)14(13,2)3/h7,9,12H,4-6,8,10-11H2,1-3H3/t12-/m1/s1.
What are the key properties of 2-[(1R)-3-(butylsulfanylmethyl)-2,2-dimethylcyclopent-3-en-1-yl]acetaldehyde?
2-[(1R)-3-(butylsulfanylmethyl)-2,2-dimethylcyclopent-3-en-1-yl]acetaldehyde has a molecular weight of 240.41 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-(butylsulfanylmethyl)-2,2-dimethylcyclopent-3-en-1-yl]acetaldehyde is sourced from PubChem (CID 15463305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).