(2S)-2-[[2-(3-methoxypropyl)-5-methylphenoxy]methyl]oxirane

C14H20O3 — CID 142614302

IUPAC(2S)-2-[[2-(3-methoxypropyl)-5-methylphenoxy]methyl]oxirane
SMILESCOCCCc1ccc(C)cc1OC[C@@H]1CO1
InChIInChI=1S/C14H20O3/c1-11-5-6-12(4-3-7-15-2)14(8-11)17-10-13-9-16-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3/t13-/m0/s1
InChIKeyPQEDQUPAGYBSDO-ZDUSSCGKSA-N
MW236.31 g/mol
LogP2.35
Rot. Bonds7

About (2S)-2-[[2-(3-methoxypropyl)-5-methylphenoxy]methyl]oxirane

(2S)-2-[[2-(3-methoxypropyl)-5-methylphenoxy]methyl]oxirane (PubChem CID 142614302) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2S)-2-[[2-(3-methoxypropyl)-5-methylphenoxy]methyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[[2-(3-methoxypropyl)-5-methylphenoxy]methyl]oxirane
PubChem CID142614302
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(2S)-2-[[2-(3-methoxypropyl)-5-methylphenoxy]methyl]oxirane
SMILESCOCCCc1ccc(C)cc1OC[C@@H]1CO1
InChIInChI=1S/C14H20O3/c1-11-5-6-12(4-3-7-15-2)14(8-11)17-10-13-9-16-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3/t13-/m0/s1
InChIKeyPQEDQUPAGYBSDO-ZDUSSCGKSA-N
XLogP2.35
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-bromo-5-methylphenoxy)methyl]oxirane
CID 142614118
trimethoxy-[3-[2-(oxiran-2-ylmethoxy)phenyl]propyl]silane
CID 151603348
2,5-dimethyl-3-[[(2S)-oxiran-2-yl]methoxy]pyridine
CID 142614191
2,6-difluoro-4-[4-methyl-2-[[(2S)-oxiran-2-yl]methoxy]phenyl]pyridine
CID 142614271
2-fluoro-5-[4-methyl-2-[[(2S)-oxiran-2-yl]methoxy]phenyl]pyrimidine
CID 142614388
2-[[4-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane
CID 168860448
2-[(2,3-dibutylphenoxy)methyl]oxirane
CID 154323434
2-[[4-methyl-2-[[5-methyl-3-[[5-methyl-3-[[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]-2-(oxiran-2-ylmethoxy)phenyl]methyl]-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane;1,3,4,6-tetrakis(methoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 162125485
[dimethyl-[3-[2-(oxiran-2-ylmethoxy)phenyl]propyl]silyl]oxy-dimethyl-[3-[2-(oxiran-2-ylmethoxy)phenyl]propyl]silane
CID 22168337
2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 150990294
2-[[2-dodecyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 141160352
4-[5-methyl-2-[[(2S)-oxiran-2-yl]methoxy]phenyl]morpholine
CID 142614400

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-methoxypropyl)-5-methylphenoxy]methyl]oxirane?
The IUPAC name of (2S)-2-[[2-(3-methoxypropyl)-5-methylphenoxy]methyl]oxirane (CID 142614302) is (2S)-2-[[2-(3-methoxypropyl)-5-methylphenoxy]methyl]oxirane.
What is the SMILES notation for (2S)-2-[[2-(3-methoxypropyl)-5-methylphenoxy]methyl]oxirane?
The canonical SMILES for (2S)-2-[[2-(3-methoxypropyl)-5-methylphenoxy]methyl]oxirane is COCCCc1ccc(C)cc1OC[C@@H]1CO1.
What is the InChIKey of (2S)-2-[[2-(3-methoxypropyl)-5-methylphenoxy]methyl]oxirane?
The InChIKey is PQEDQUPAGYBSDO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20O3/c1-11-5-6-12(4-3-7-15-2)14(8-11)17-10-13-9-16-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-methoxypropyl)-5-methylphenoxy]methyl]oxirane?
(2S)-2-[[2-(3-methoxypropyl)-5-methylphenoxy]methyl]oxirane has a molecular weight of 236.31 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-methoxypropyl)-5-methylphenoxy]methyl]oxirane is sourced from PubChem (CID 142614302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).