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

C19H28O4 — CID 134942819

IUPAC1-[[(2S,3S)-3-(2-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene
SMILESC#CC[C@H](OCCOCC)[C@@H](C)COCc1ccc(OC)cc1
InChIInChI=1S/C19H28O4/c1-5-7-19(23-13-12-21-6-2)16(3)14-22-15-17-8-10-18(20-4)11-9-17/h1,8-11,16,19H,6-7,12-15H2,2-4H3/t16-,19-/m0/s1
InChIKeyYSRJFJLDXKASOX-LPHOPBHVSA-N
MW320.43 g/mol
LogP3.29
Rot. Bonds12

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

1-[[(2S,3S)-3-(2-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene (PubChem CID 134942819) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[[(2S,3S)-3-(2-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[[(2S,3S)-3-(2-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene
PubChem CID134942819
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name1-[[(2S,3S)-3-(2-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene
SMILESC#CC[C@H](OCCOCC)[C@@H](C)COCc1ccc(OC)cc1
InChIInChI=1S/C19H28O4/c1-5-7-19(23-13-12-21-6-2)16(3)14-22-15-17-8-10-18(20-4)11-9-17/h1,8-11,16,19H,6-7,12-15H2,2-4H3/t16-,19-/m0/s1
InChIKeyYSRJFJLDXKASOX-LPHOPBHVSA-N
XLogP3.29
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(2S,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene
CID 45379429
(3R)-1-[(4-methoxyphenyl)methoxy]hex-5-yn-3-ol
CID 11042667
(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
[(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 101238588
(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
1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene
CID 162744243
(2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-ol
CID 25195009
1-(2-ethylbut-3-enoxymethyl)-4-methoxybenzene
CID 101467389
triethyl-[(3R,4S)-1-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-3-yl]oxysilane
CID 11013916
1-methoxy-4-[[(2R)-2-methylpent-3-enoxy]methyl]benzene
CID 71377965

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S)-3-(2-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene?
The IUPAC name of 1-[[(2S,3S)-3-(2-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene (CID 134942819) is 1-[[(2S,3S)-3-(2-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene.
What is the SMILES notation for 1-[[(2S,3S)-3-(2-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene?
The canonical SMILES for 1-[[(2S,3S)-3-(2-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene is C#CC[C@H](OCCOCC)[C@@H](C)COCc1ccc(OC)cc1.
What is the InChIKey of 1-[[(2S,3S)-3-(2-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene?
The InChIKey is YSRJFJLDXKASOX-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H28O4/c1-5-7-19(23-13-12-21-6-2)16(3)14-22-15-17-8-10-18(20-4)11-9-17/h1,8-11,16,19H,6-7,12-15H2,2-4H3/t16-,19-/m0/s1.
What are the key properties of 1-[[(2S,3S)-3-(2-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene?
1-[[(2S,3S)-3-(2-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene has a molecular weight of 320.43 g/mol, XLogP of 3.29, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S)-3-(2-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene is sourced from PubChem (CID 134942819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).