2-(cyclohexa-1,5-dien-1-ylmethoxy)acetaldehyde

C9H12O2 — CID 149106800

IUPAC2-(cyclohexa-1,5-dien-1-ylmethoxy)acetaldehyde
SMILESO=CCOCC1=CCCC=C1
InChIInChI=1S/C9H12O2/c10-6-7-11-8-9-4-2-1-3-5-9/h2,4-6H,1,3,7-8H2
InChIKeyQVUZZLKBCBBACW-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.48
Rot. Bonds4

About 2-(cyclohexa-1,5-dien-1-ylmethoxy)acetaldehyde

2-(cyclohexa-1,5-dien-1-ylmethoxy)acetaldehyde (PubChem CID 149106800) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylmethoxy)acetaldehyde.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylmethoxy)acetaldehyde
PubChem CID149106800
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-(cyclohexa-1,5-dien-1-ylmethoxy)acetaldehyde
SMILESO=CCOCC1=CCCC=C1
InChIInChI=1S/C9H12O2/c10-6-7-11-8-9-4-2-1-3-5-9/h2,4-6H,1,3,7-8H2
InChIKeyQVUZZLKBCBBACW-UHFFFAOYSA-N
XLogP1.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethoxy)acetaldehyde?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethoxy)acetaldehyde (CID 149106800) is 2-(cyclohexa-1,5-dien-1-ylmethoxy)acetaldehyde.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylmethoxy)acetaldehyde?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylmethoxy)acetaldehyde is O=CCOCC1=CCCC=C1.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylmethoxy)acetaldehyde?
The InChIKey is QVUZZLKBCBBACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c10-6-7-11-8-9-4-2-1-3-5-9/h2,4-6H,1,3,7-8H2.
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylmethoxy)acetaldehyde?
2-(cyclohexa-1,5-dien-1-ylmethoxy)acetaldehyde has a molecular weight of 152.19 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylmethoxy)acetaldehyde is sourced from PubChem (CID 149106800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).