2-[(1R)-1-(3,4-dimethoxyphenyl)-4-ethoxy-2-oxocyclohex-3-en-1-yl]acetaldehyde

C18H22O5 — CID 135028013

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-4-ethoxy-2-oxocyclohex-3-en-1-yl]acetaldehyde
SMILESCCOC1=CC(=O)[C@](CC=O)(c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C18H22O5/c1-4-23-14-7-8-18(9-10-19,17(20)12-14)13-5-6-15(21-2)16(11-13)22-3/h5-6,10-12H,4,7-9H2,1-3H3/t18-/m1/s1
InChIKeyXPVSONSEHJIFID-GOSISDBHSA-N
MW318.37 g/mol
LogP2.81
Rot. Bonds7

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-ethoxy-2-oxocyclohex-3-en-1-yl]acetaldehyde

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-ethoxy-2-oxocyclohex-3-en-1-yl]acetaldehyde (PubChem CID 135028013) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-ethoxy-2-oxocyclohex-3-en-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-ethoxy-2-oxocyclohex-3-en-1-yl]acetaldehyde
PubChem CID135028013
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-ethoxy-2-oxocyclohex-3-en-1-yl]acetaldehyde
SMILESCCOC1=CC(=O)[C@](CC=O)(c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C18H22O5/c1-4-23-14-7-8-18(9-10-19,17(20)12-14)13-5-6-15(21-2)16(11-13)22-3/h5-6,10-12H,4,7-9H2,1-3H3/t18-/m1/s1
InChIKeyXPVSONSEHJIFID-GOSISDBHSA-N
XLogP2.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-ethoxy-2-oxocyclohex-3-en-1-yl]acetaldehyde?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-ethoxy-2-oxocyclohex-3-en-1-yl]acetaldehyde (CID 135028013) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-ethoxy-2-oxocyclohex-3-en-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-ethoxy-2-oxocyclohex-3-en-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-ethoxy-2-oxocyclohex-3-en-1-yl]acetaldehyde is CCOC1=CC(=O)[C@](CC=O)(c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-ethoxy-2-oxocyclohex-3-en-1-yl]acetaldehyde?
The InChIKey is XPVSONSEHJIFID-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22O5/c1-4-23-14-7-8-18(9-10-19,17(20)12-14)13-5-6-15(21-2)16(11-13)22-3/h5-6,10-12H,4,7-9H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-ethoxy-2-oxocyclohex-3-en-1-yl]acetaldehyde?
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-ethoxy-2-oxocyclohex-3-en-1-yl]acetaldehyde has a molecular weight of 318.37 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-ethoxy-2-oxocyclohex-3-en-1-yl]acetaldehyde is sourced from PubChem (CID 135028013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).