5-[(1S)-2-ethoxy-1-methoxyethoxy]-2-methoxycyclohexa-1,3-diene

C12H20O4 — CID 89037412

IUPAC5-[(1S)-2-ethoxy-1-methoxyethoxy]-2-methoxycyclohexa-1,3-diene
SMILESCCOC[C@@H](OC)OC1C=CC(OC)=CC1
InChIInChI=1S/C12H20O4/c1-4-15-9-12(14-3)16-11-7-5-10(13-2)6-8-11/h5-7,11-12H,4,8-9H2,1-3H3/t11?,12-/m0/s1
InChIKeyRSYKXYLKMZGBDR-KIYNQFGBSA-N
MW228.29 g/mol
LogP1.87
Rot. Bonds7

About 5-[(1S)-2-ethoxy-1-methoxyethoxy]-2-methoxycyclohexa-1,3-diene

5-[(1S)-2-ethoxy-1-methoxyethoxy]-2-methoxycyclohexa-1,3-diene (PubChem CID 89037412) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 5-[(1S)-2-ethoxy-1-methoxyethoxy]-2-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[(1S)-2-ethoxy-1-methoxyethoxy]-2-methoxycyclohexa-1,3-diene
PubChem CID89037412
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name5-[(1S)-2-ethoxy-1-methoxyethoxy]-2-methoxycyclohexa-1,3-diene
SMILESCCOC[C@@H](OC)OC1C=CC(OC)=CC1
InChIInChI=1S/C12H20O4/c1-4-15-9-12(14-3)16-11-7-5-10(13-2)6-8-11/h5-7,11-12H,4,8-9H2,1-3H3/t11?,12-/m0/s1
InChIKeyRSYKXYLKMZGBDR-KIYNQFGBSA-N
XLogP1.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2-ethoxy-1-methoxyethoxy]-2-methoxycyclohexa-1,3-diene?
The IUPAC name of 5-[(1S)-2-ethoxy-1-methoxyethoxy]-2-methoxycyclohexa-1,3-diene (CID 89037412) is 5-[(1S)-2-ethoxy-1-methoxyethoxy]-2-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-[(1S)-2-ethoxy-1-methoxyethoxy]-2-methoxycyclohexa-1,3-diene?
The canonical SMILES for 5-[(1S)-2-ethoxy-1-methoxyethoxy]-2-methoxycyclohexa-1,3-diene is CCOC[C@@H](OC)OC1C=CC(OC)=CC1.
What is the InChIKey of 5-[(1S)-2-ethoxy-1-methoxyethoxy]-2-methoxycyclohexa-1,3-diene?
The InChIKey is RSYKXYLKMZGBDR-KIYNQFGBSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-15-9-12(14-3)16-11-7-5-10(13-2)6-8-11/h5-7,11-12H,4,8-9H2,1-3H3/t11?,12-/m0/s1.
What are the key properties of 5-[(1S)-2-ethoxy-1-methoxyethoxy]-2-methoxycyclohexa-1,3-diene?
5-[(1S)-2-ethoxy-1-methoxyethoxy]-2-methoxycyclohexa-1,3-diene has a molecular weight of 228.29 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-2-ethoxy-1-methoxyethoxy]-2-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 89037412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).