[(1R,2S)-2-butoxycyclopropyl]benzene

C13H18O — CID 13263840

IUPAC[(1R,2S)-2-butoxycyclopropyl]benzene
SMILESCCCCO[C@H]1C[C@@H]1c1ccccc1
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+/m1/s1
InChIKeySADUBIQVPMKKEU-OLZOCXBDSA-N
MW190.29 g/mol
LogP3.36
Rot. Bonds5

About [(1R,2S)-2-butoxycyclopropyl]benzene

[(1R,2S)-2-butoxycyclopropyl]benzene (PubChem CID 13263840) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is [(1R,2S)-2-butoxycyclopropyl]benzene.

Molecular Properties

Compound Name[(1R,2S)-2-butoxycyclopropyl]benzene
PubChem CID13263840
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name[(1R,2S)-2-butoxycyclopropyl]benzene
SMILESCCCCO[C@H]1C[C@@H]1c1ccccc1
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+/m1/s1
InChIKeySADUBIQVPMKKEU-OLZOCXBDSA-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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Related Compounds

[(2S)-2-butoxycyclopropyl]benzene
CID 90226086
[(1R,2R)-2-butoxycyclopropyl]benzene
CID 13263839
(2-butoxy-4-phenylcyclohexyl)methanamine
CID 43294246
2-hexoxy-4-phenylcyclohexane-1-carbonitrile
CID 43292764
[(1R,2R)-2-hexylcyclopropyl]benzene
CID 100977396
octyl 2-phenylcyclopropane-1-carboxylate
CID 91709958
5-decoxy-2-phenyl-1,3-dioxane
CID 15077847
[(1R,2R)-2-butoxy-2-methylcyclopropyl]benzene
CID 102422403
(3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine
CID 86682221
2-(4-butoxyphenyl)cyclopropan-1-amine
CID 59628060
N-[[(1R,2R)-2-phenylcyclopropyl]methyl]pentan-1-amine
CID 124705421
1,2-dibutoxycyclohexane
CID 24962665

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-butoxycyclopropyl]benzene?
The IUPAC name of [(1R,2S)-2-butoxycyclopropyl]benzene (CID 13263840) is [(1R,2S)-2-butoxycyclopropyl]benzene.
What is the SMILES notation for [(1R,2S)-2-butoxycyclopropyl]benzene?
The canonical SMILES for [(1R,2S)-2-butoxycyclopropyl]benzene is CCCCO[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of [(1R,2S)-2-butoxycyclopropyl]benzene?
The InChIKey is SADUBIQVPMKKEU-OLZOCXBDSA-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+/m1/s1.
What are the key properties of [(1R,2S)-2-butoxycyclopropyl]benzene?
[(1R,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 [(1R,2S)-2-butoxycyclopropyl]benzene is sourced from PubChem (CID 13263840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).