2-(4-ethoxycyclohexa-1,3-dien-1-yl)acetaldehyde

C10H14O2 — CID 122628143

IUPAC2-(4-ethoxycyclohexa-1,3-dien-1-yl)acetaldehyde
SMILESCCOC1=CC=C(CC=O)CC1
InChIInChI=1S/C10H14O2/c1-2-12-10-5-3-9(4-6-10)7-8-11/h3,5,8H,2,4,6-7H2,1H3
InChIKeyNMXYSGMYVTUCRE-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.22
Rot. Bonds4

About 2-(4-ethoxycyclohexa-1,3-dien-1-yl)acetaldehyde

2-(4-ethoxycyclohexa-1,3-dien-1-yl)acetaldehyde (PubChem CID 122628143) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-(4-ethoxycyclohexa-1,3-dien-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4-ethoxycyclohexa-1,3-dien-1-yl)acetaldehyde
PubChem CID122628143
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2-(4-ethoxycyclohexa-1,3-dien-1-yl)acetaldehyde
SMILESCCOC1=CC=C(CC=O)CC1
InChIInChI=1S/C10H14O2/c1-2-12-10-5-3-9(4-6-10)7-8-11/h3,5,8H,2,4,6-7H2,1H3
InChIKeyNMXYSGMYVTUCRE-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-ethoxycyclohexa-1,3-dien-1-yl)acetaldehyde?
The IUPAC name of 2-(4-ethoxycyclohexa-1,3-dien-1-yl)acetaldehyde (CID 122628143) is 2-(4-ethoxycyclohexa-1,3-dien-1-yl)acetaldehyde.
What is the SMILES notation for 2-(4-ethoxycyclohexa-1,3-dien-1-yl)acetaldehyde?
The canonical SMILES for 2-(4-ethoxycyclohexa-1,3-dien-1-yl)acetaldehyde is CCOC1=CC=C(CC=O)CC1.
What is the InChIKey of 2-(4-ethoxycyclohexa-1,3-dien-1-yl)acetaldehyde?
The InChIKey is NMXYSGMYVTUCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-12-10-5-3-9(4-6-10)7-8-11/h3,5,8H,2,4,6-7H2,1H3.
What are the key properties of 2-(4-ethoxycyclohexa-1,3-dien-1-yl)acetaldehyde?
2-(4-ethoxycyclohexa-1,3-dien-1-yl)acetaldehyde has a molecular weight of 166.22 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxycyclohexa-1,3-dien-1-yl)acetaldehyde is sourced from PubChem (CID 122628143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).