[(2S)-2-butoxycyclopropyl]benzene

C13H18O — CID 90226086

IUPAC[(2S)-2-butoxycyclopropyl]benzene
SMILESCCCCO[C@H]1CC1c1ccccc1
InChIInChI=1S/C13H18O/c1-2-3-9-14-13-10-12(13)11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10H2,1H3/t12?,13-/m0/s1
InChIKeySADUBIQVPMKKEU-ABLWVSNPSA-N
MW190.29 g/mol
LogP3.36
Rot. Bonds5

About [(2S)-2-butoxycyclopropyl]benzene

[(2S)-2-butoxycyclopropyl]benzene (PubChem CID 90226086) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is [(2S)-2-butoxycyclopropyl]benzene.

Molecular Properties

Compound Name[(2S)-2-butoxycyclopropyl]benzene
PubChem CID90226086
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name[(2S)-2-butoxycyclopropyl]benzene
SMILESCCCCO[C@H]1CC1c1ccccc1
InChIInChI=1S/C13H18O/c1-2-3-9-14-13-10-12(13)11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10H2,1H3/t12?,13-/m0/s1
InChIKeySADUBIQVPMKKEU-ABLWVSNPSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-butoxycyclopropyl]benzene?
The IUPAC name of [(2S)-2-butoxycyclopropyl]benzene (CID 90226086) is [(2S)-2-butoxycyclopropyl]benzene.
What is the SMILES notation for [(2S)-2-butoxycyclopropyl]benzene?
The canonical SMILES for [(2S)-2-butoxycyclopropyl]benzene is CCCCO[C@H]1CC1c1ccccc1.
What is the InChIKey of [(2S)-2-butoxycyclopropyl]benzene?
The InChIKey is SADUBIQVPMKKEU-ABLWVSNPSA-N. The full InChI is InChI=1S/C13H18O/c1-2-3-9-14-13-10-12(13)11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10H2,1H3/t12?,13-/m0/s1.
What are the key properties of [(2S)-2-butoxycyclopropyl]benzene?
[(2S)-2-butoxycyclopropyl]benzene has a molecular weight of 190.29 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-butoxycyclopropyl]benzene is sourced from PubChem (CID 90226086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).