1-[[(2S,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene

C19H28O4 — CID 45379429

IUPAC1-[[(2S,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene
SMILESC#CC[C@H](OC(C)OCC)[C@@H](C)COCc1ccc(OC)cc1
InChIInChI=1S/C19H28O4/c1-6-8-19(23-16(4)22-7-2)15(3)13-21-14-17-9-11-18(20-5)12-10-17/h1,9-12,15-16,19H,7-8,13-14H2,2-5H3/t15-,16?,19-/m0/s1
InChIKeyZRFIRGNTILRFIK-QLYZIHHJSA-N
MW320.43 g/mol
LogP3.64
Rot. Bonds11

About 1-[[(2S,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene

1-[[(2S,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene (PubChem CID 45379429) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[[(2S,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[[(2S,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene
PubChem CID45379429
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name1-[[(2S,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene
SMILESC#CC[C@H](OC(C)OCC)[C@@H](C)COCc1ccc(OC)cc1
InChIInChI=1S/C19H28O4/c1-6-8-19(23-16(4)22-7-2)15(3)13-21-14-17-9-11-18(20-5)12-10-17/h1,9-12,15-16,19H,7-8,13-14H2,2-5H3/t15-,16?,19-/m0/s1
InChIKeyZRFIRGNTILRFIK-QLYZIHHJSA-N
XLogP3.64
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[(2S,3S)-3-(2-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene
CID 134942819
(2S,3S,6R)-2-[(2S,5S,6S)-5-(1-ethoxyethoxy)-7-[(4-methoxyphenyl)methoxy]-6-methylheptan-2-yl]-6-methoxy-3-methyl-3,6-dihydro-2H-pyran
CID 15965826
(3R)-1-[(4-methoxyphenyl)methoxy]hex-5-yn-3-ol
CID 11042667
1,1-diethoxyethane;2-(4-methoxyphenyl)acetaldehyde
CID 87373658
(2R,3S)-2-amino-4-[(4-methoxyphenyl)methoxy]-3-methylbutan-1-ol
CID 10857567
(5R)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-yn-3-ol
CID 46896141
(2R,3S)-3-[(4-bromophenyl)methoxy]-4-[(4-methoxyphenyl)methoxy]butan-2-ol
CID 141348712
(E,2R,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-ol
CID 10084181
(2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-ol
CID 25195009
1-methoxy-4-[[(2R)-2-methylpent-3-enoxy]methyl]benzene
CID 71377965
1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-one
CID 58822506
(E,4R)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpent-2-en-1-ol
CID 11010385

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene?
The IUPAC name of 1-[[(2S,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene (CID 45379429) is 1-[[(2S,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene.
What is the SMILES notation for 1-[[(2S,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene?
The canonical SMILES for 1-[[(2S,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene is C#CC[C@H](OC(C)OCC)[C@@H](C)COCc1ccc(OC)cc1.
What is the InChIKey of 1-[[(2S,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene?
The InChIKey is ZRFIRGNTILRFIK-QLYZIHHJSA-N. The full InChI is InChI=1S/C19H28O4/c1-6-8-19(23-16(4)22-7-2)15(3)13-21-14-17-9-11-18(20-5)12-10-17/h1,9-12,15-16,19H,7-8,13-14H2,2-5H3/t15-,16?,19-/m0/s1.
What are the key properties of 1-[[(2S,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene?
1-[[(2S,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene has a molecular weight of 320.43 g/mol, XLogP of 3.64, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene is sourced from PubChem (CID 45379429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).