(E,3S,6S)-6-(2-methoxyethoxymethoxy)-3-phenylhept-4-enoic acid

C17H24O5 — CID 100924631

IUPAC(E,3S,6S)-6-(2-methoxyethoxymethoxy)-3-phenylhept-4-enoic acid
SMILESCOCCOCO[C@@H](C)/C=C/[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C17H24O5/c1-14(22-13-21-11-10-20-2)8-9-16(12-17(18)19)15-6-4-3-5-7-15/h3-9,14,16H,10-13H2,1-2H3,(H,18,19)/b9-8+/t14-,16+/m0/s1
InChIKeyLIAPWXHYEXWQHG-FNHJVCLDSA-N
MW308.37 g/mol
LogP2.83
Rot. Bonds11

About (E,3S,6S)-6-(2-methoxyethoxymethoxy)-3-phenylhept-4-enoic acid

(E,3S,6S)-6-(2-methoxyethoxymethoxy)-3-phenylhept-4-enoic acid (PubChem CID 100924631) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is (E,3S,6S)-6-(2-methoxyethoxymethoxy)-3-phenylhept-4-enoic acid.

Molecular Properties

Compound Name(E,3S,6S)-6-(2-methoxyethoxymethoxy)-3-phenylhept-4-enoic acid
PubChem CID100924631
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(E,3S,6S)-6-(2-methoxyethoxymethoxy)-3-phenylhept-4-enoic acid
SMILESCOCCOCO[C@@H](C)/C=C/[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C17H24O5/c1-14(22-13-21-11-10-20-2)8-9-16(12-17(18)19)15-6-4-3-5-7-15/h3-9,14,16H,10-13H2,1-2H3,(H,18,19)/b9-8+/t14-,16+/m0/s1
InChIKeyLIAPWXHYEXWQHG-FNHJVCLDSA-N
XLogP2.83
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E,1R,4S)-4-(2-methoxyethoxymethoxy)-1-phenylpent-2-enyl] methyl carbonate
CID 10615961
3-[[2-(2-methoxyethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 43358425
[(E,3S)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene
CID 15935898
2-(2-methoxyethoxymethoxy)propanal
CID 13202440
4-(2-methoxyethoxymethoxy)pent-2-en-1-ol
CID 71346102
(3S)-3-phenylpent-4-enoic acid
CID 92981953
2-[[2-(2-methoxyethoxy)acetyl]amino]-2-phenylacetic acid
CID 43171869
3-(2-methoxyethoxy)-2-phenylpropanoic acid
CID 63073447
2-methoxy-N-[(1S)-1-phenylethyl]acetamide
CID 835320
2-(2-methoxyethoxy)-N-(1-phenylpropyl)acetamide
CID 103612351
(Z)-5-[benzyl(dimethyl)silyl]-3-phenylpent-4-enoic acid
CID 177428351
[(1R)-2-hydroxy-1,2,2-triphenylethyl] (3S,5R)-3-hydroxy-5-(2-methoxyethoxymethoxy)hexanoate
CID 14201848

Frequently Asked Questions

What is the IUPAC name of (E,3S,6S)-6-(2-methoxyethoxymethoxy)-3-phenylhept-4-enoic acid?
The IUPAC name of (E,3S,6S)-6-(2-methoxyethoxymethoxy)-3-phenylhept-4-enoic acid (CID 100924631) is (E,3S,6S)-6-(2-methoxyethoxymethoxy)-3-phenylhept-4-enoic acid.
What is the SMILES notation for (E,3S,6S)-6-(2-methoxyethoxymethoxy)-3-phenylhept-4-enoic acid?
The canonical SMILES for (E,3S,6S)-6-(2-methoxyethoxymethoxy)-3-phenylhept-4-enoic acid is COCCOCO[C@@H](C)/C=C/[C@H](CC(=O)O)c1ccccc1.
What is the InChIKey of (E,3S,6S)-6-(2-methoxyethoxymethoxy)-3-phenylhept-4-enoic acid?
The InChIKey is LIAPWXHYEXWQHG-FNHJVCLDSA-N. The full InChI is InChI=1S/C17H24O5/c1-14(22-13-21-11-10-20-2)8-9-16(12-17(18)19)15-6-4-3-5-7-15/h3-9,14,16H,10-13H2,1-2H3,(H,18,19)/b9-8+/t14-,16+/m0/s1.
What are the key properties of (E,3S,6S)-6-(2-methoxyethoxymethoxy)-3-phenylhept-4-enoic acid?
(E,3S,6S)-6-(2-methoxyethoxymethoxy)-3-phenylhept-4-enoic acid has a molecular weight of 308.37 g/mol, XLogP of 2.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,6S)-6-(2-methoxyethoxymethoxy)-3-phenylhept-4-enoic acid is sourced from PubChem (CID 100924631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).