4-methoxycyclohexa-1,3-diene-1-carbaldehyde

C8H10O2 — CID 54263815

IUPAC4-methoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1=CC=C(C=O)CC1
InChIInChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2,4,6H,3,5H2,1H3
InChIKeyLCHMLNTWDGOUNG-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.44
Rot. Bonds2

About 4-methoxycyclohexa-1,3-diene-1-carbaldehyde

4-methoxycyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 54263815) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 4-methoxycyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-methoxycyclohexa-1,3-diene-1-carbaldehyde
PubChem CID54263815
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name4-methoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1=CC=C(C=O)CC1
InChIInChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2,4,6H,3,5H2,1H3
InChIKeyLCHMLNTWDGOUNG-UHFFFAOYSA-N
XLogP1.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.44
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-methoxycyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-methoxycyclohexa-1,3-diene-1-carbaldehyde (CID 54263815) is 4-methoxycyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-methoxycyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-methoxycyclohexa-1,3-diene-1-carbaldehyde is COC1=CC=C(C=O)CC1.
What is the InChIKey of 4-methoxycyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is LCHMLNTWDGOUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2,4,6H,3,5H2,1H3.
What are the key properties of 4-methoxycyclohexa-1,3-diene-1-carbaldehyde?
4-methoxycyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 138.17 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 54263815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).