3-(methoxymethyl)cyclohexa-1,3-diene-1-carbaldehyde

C9H12O2 — CID 88993609

IUPAC3-(methoxymethyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCOCC1=CCCC(C=O)=C1
InChIInChI=1S/C9H12O2/c1-11-7-9-4-2-3-8(5-9)6-10/h4-6H,2-3,7H2,1H3
InChIKeyLSJOIVMBEFHKSJ-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.48
Rot. Bonds3

About 3-(methoxymethyl)cyclohexa-1,3-diene-1-carbaldehyde

3-(methoxymethyl)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 88993609) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3-(methoxymethyl)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name3-(methoxymethyl)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID88993609
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3-(methoxymethyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCOCC1=CCCC(C=O)=C1
InChIInChI=1S/C9H12O2/c1-11-7-9-4-2-3-8(5-9)6-10/h4-6H,2-3,7H2,1H3
InChIKeyLSJOIVMBEFHKSJ-UHFFFAOYSA-N
XLogP1.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 3-(methoxymethyl)cyclohexa-1,3-diene-1-carbaldehyde (CID 88993609) is 3-(methoxymethyl)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 3-(methoxymethyl)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 3-(methoxymethyl)cyclohexa-1,3-diene-1-carbaldehyde is COCC1=CCCC(C=O)=C1.
What is the InChIKey of 3-(methoxymethyl)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is LSJOIVMBEFHKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-11-7-9-4-2-3-8(5-9)6-10/h4-6H,2-3,7H2,1H3.
What are the key properties of 3-(methoxymethyl)cyclohexa-1,3-diene-1-carbaldehyde?
3-(methoxymethyl)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 152.19 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 88993609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).