[(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene

C15H24O2 — CID 57055398

IUPAC[(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene
SMILESCCCCO[C@@H](C)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C15H24O2/c1-4-5-11-16-13(2)14(3)17-12-15-9-7-6-8-10-15/h6-10,13-14H,4-5,11-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyWZEOXAVMJCDWOS-UONOGXRCSA-N
MW236.36 g/mol
LogP3.80
Rot. Bonds8

About [(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene

[(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene (PubChem CID 57055398) has the molecular formula C15H24O2 and a molecular weight of 236.36 g/mol. Its IUPAC name is [(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene
PubChem CID57055398
Molecular FormulaC15H24O2
Molecular Weight236.36 g/mol
Exact Mass236.18
IUPAC Name[(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene
SMILESCCCCO[C@@H](C)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C15H24O2/c1-4-5-11-16-13(2)14(3)17-12-15-9-7-6-8-10-15/h6-10,13-14H,4-5,11-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyWZEOXAVMJCDWOS-UONOGXRCSA-N
XLogP3.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butoxypropan-2-yloxymethylbenzene
CID 12963722
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
1-heptoxy-1-phenylmethoxypropan-2-ol
CID 70426834
methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate
CID 163260132
1-propoxyethoxymethylbenzene
CID 141304441
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
butoxymethylbenzene;ethane
CID 145341806
[(3S)-3-iodopentan-2-yl]oxymethylbenzene
CID 161266515
lithium;butoxymethylbenzene;hydride
CID 175482454
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076
bis(phenylmethoxy)methyl-butyltin
CID 175239636
2-(1-butoxypropoxy)ethylbenzene
CID 71445945

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene?
The IUPAC name of [(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene (CID 57055398) is [(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene.
What is the SMILES notation for [(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene?
The canonical SMILES for [(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene is CCCCO[C@@H](C)[C@@H](C)OCc1ccccc1.
What is the InChIKey of [(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene?
The InChIKey is WZEOXAVMJCDWOS-UONOGXRCSA-N. The full InChI is InChI=1S/C15H24O2/c1-4-5-11-16-13(2)14(3)17-12-15-9-7-6-8-10-15/h6-10,13-14H,4-5,11-12H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of [(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene?
[(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene has a molecular weight of 236.36 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene is sourced from PubChem (CID 57055398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).