4-methoxycyclohepta-1,3,5-triene-1-carbaldehyde

C9H10O2 — CID 123420883

IUPAC4-methoxycyclohepta-1,3,5-triene-1-carbaldehyde
SMILESCOC1=CC=C(C=O)CC=C1
InChIInChI=1S/C9H10O2/c1-11-9-4-2-3-8(7-10)5-6-9/h2,4-7H,3H2,1H3
InChIKeyGUYAXNJQZOPAAY-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.60
Rot. Bonds2

About 4-methoxycyclohepta-1,3,5-triene-1-carbaldehyde

4-methoxycyclohepta-1,3,5-triene-1-carbaldehyde (PubChem CID 123420883) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 4-methoxycyclohepta-1,3,5-triene-1-carbaldehyde.

Molecular Properties

Compound Name4-methoxycyclohepta-1,3,5-triene-1-carbaldehyde
PubChem CID123420883
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name4-methoxycyclohepta-1,3,5-triene-1-carbaldehyde
SMILESCOC1=CC=C(C=O)CC=C1
InChIInChI=1S/C9H10O2/c1-11-9-4-2-3-8(7-10)5-6-9/h2,4-7H,3H2,1H3
InChIKeyGUYAXNJQZOPAAY-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.60
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 4-methoxycyclohepta-1,3,5-triene-1-carbaldehyde?
The IUPAC name of 4-methoxycyclohepta-1,3,5-triene-1-carbaldehyde (CID 123420883) is 4-methoxycyclohepta-1,3,5-triene-1-carbaldehyde.
What is the SMILES notation for 4-methoxycyclohepta-1,3,5-triene-1-carbaldehyde?
The canonical SMILES for 4-methoxycyclohepta-1,3,5-triene-1-carbaldehyde is COC1=CC=C(C=O)CC=C1.
What is the InChIKey of 4-methoxycyclohepta-1,3,5-triene-1-carbaldehyde?
The InChIKey is GUYAXNJQZOPAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-11-9-4-2-3-8(7-10)5-6-9/h2,4-7H,3H2,1H3.
What are the key properties of 4-methoxycyclohepta-1,3,5-triene-1-carbaldehyde?
4-methoxycyclohepta-1,3,5-triene-1-carbaldehyde has a molecular weight of 150.18 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycyclohepta-1,3,5-triene-1-carbaldehyde is sourced from PubChem (CID 123420883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).