[(2R,3S)-2-deuteriooctan-3-yl]oxybenzene

C14H22O — CID 25240766

IUPAC[(2R,3S)-2-deuteriooctan-3-yl]oxybenzene
SMILES[2H][C@H](C)[C@@H](CCCCC)Oc1ccccc1
InChIInChI=1S/C14H22O/c1-3-5-7-10-13(4-2)15-14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3/t13-/m0/s1/i4D/t4-,13+/m1
InChIKeyOWXJRJFOTZCIBG-RXYAUGADSA-N
MW207.34 g/mol
LogP4.42
Rot. Bonds7

About [(2R,3S)-2-deuteriooctan-3-yl]oxybenzene

[(2R,3S)-2-deuteriooctan-3-yl]oxybenzene (PubChem CID 25240766) has the molecular formula C14H22O and a molecular weight of 207.34 g/mol. Its IUPAC name is [(2R,3S)-2-deuteriooctan-3-yl]oxybenzene.

Molecular Properties

Compound Name[(2R,3S)-2-deuteriooctan-3-yl]oxybenzene
PubChem CID25240766
Molecular FormulaC14H22O
Molecular Weight207.34 g/mol
Exact Mass207.17
IUPAC Name[(2R,3S)-2-deuteriooctan-3-yl]oxybenzene
SMILES[2H][C@H](C)[C@@H](CCCCC)Oc1ccccc1
InChIInChI=1S/C14H22O/c1-3-5-7-10-13(4-2)15-14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3/t13-/m0/s1/i4D/t4-,13+/m1
InChIKeyOWXJRJFOTZCIBG-RXYAUGADSA-N
XLogP4.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 54.42
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

undecan-6-yloxybenzene
CID 130316504
tetracosan-8-yloxybenzene
CID 154135377
[(3S,4S)-4-deuteriooctan-3-yl]oxybenzene
CID 10655951
1-(2-phenoxydecoxy)ethanol
CID 69066857
decan-2-yloxybenzene
CID 12838331
1-phenoxyhexadecan-1-ol
CID 140512988
CID 172702107
CID 172702107
1-phenoxypentan-1-amine
CID 68557687
1-methoxydecoxybenzene
CID 24977925
1-prop-2-enylperoxydodecan-3-yloxybenzene
CID 175703122
2-phenoxynonanenitrile
CID 68573362
1,1,1-trifluoropentadecan-2-yloxybenzene
CID 141219706

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-deuteriooctan-3-yl]oxybenzene?
The IUPAC name of [(2R,3S)-2-deuteriooctan-3-yl]oxybenzene (CID 25240766) is [(2R,3S)-2-deuteriooctan-3-yl]oxybenzene.
What is the SMILES notation for [(2R,3S)-2-deuteriooctan-3-yl]oxybenzene?
The canonical SMILES for [(2R,3S)-2-deuteriooctan-3-yl]oxybenzene is [2H][C@H](C)[C@@H](CCCCC)Oc1ccccc1.
What is the InChIKey of [(2R,3S)-2-deuteriooctan-3-yl]oxybenzene?
The InChIKey is OWXJRJFOTZCIBG-RXYAUGADSA-N. The full InChI is InChI=1S/C14H22O/c1-3-5-7-10-13(4-2)15-14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3/t13-/m0/s1/i4D/t4-,13+/m1.
What are the key properties of [(2R,3S)-2-deuteriooctan-3-yl]oxybenzene?
[(2R,3S)-2-deuteriooctan-3-yl]oxybenzene has a molecular weight of 207.34 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-deuteriooctan-3-yl]oxybenzene is sourced from PubChem (CID 25240766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).