acetaldehyde;2-methylcyclohexa-1,3-diene

C9H14O — CID 144635088

IUPACacetaldehyde;2-methylcyclohexa-1,3-diene
SMILESCC1=CCCC=C1.CC=O
InChIInChI=1S/C7H10.C2H4O/c1-7-5-3-2-4-6-7;1-2-3/h3,5-6H,2,4H2,1H3;2H,1H3
InChIKeyANTQEZAEDGSETN-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.49
Rot. Bonds

About acetaldehyde;2-methylcyclohexa-1,3-diene

acetaldehyde;2-methylcyclohexa-1,3-diene (PubChem CID 144635088) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is acetaldehyde;2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Nameacetaldehyde;2-methylcyclohexa-1,3-diene
PubChem CID144635088
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Nameacetaldehyde;2-methylcyclohexa-1,3-diene
SMILESCC1=CCCC=C1.CC=O
InChIInChI=1S/C7H10.C2H4O/c1-7-5-3-2-4-6-7;1-2-3/h3,5-6H,2,4H2,1H3;2H,1H3
InChIKeyANTQEZAEDGSETN-UHFFFAOYSA-N
XLogP2.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methane;2-methylcyclohexa-1,3-diene
CID 143188946
ethane;2-methylcyclohexa-1,3-diene;propane
CID 144716952
2-methylcyclohexa-1,3-diene;1,1,1-trifluoroethane
CID 144521653
methanol;2-methylcyclohexa-1,3-diene;propane
CID 142947667
2-methylcycloundeca-1,3,7-triene
CID 123392586
(1E,3Z,6E)-3-methylcyclonona-1,3,6-triene
CID 176704400
acetaldehyde;1-cyclohexa-1,5-dien-1-yl-4-methylbenzene;propane
CID 168915570
ethane;2-ethylphenol;2-methylcyclohexa-1,3-diene;1,3-xylene
CID 170647180
acetaldehyde;4-methylcyclohepta-1,3,5-trien-1-amine
CID 143275435
(1E,3E,7Z)-3-bromocycloocta-1,3,7-triene-1-carbaldehyde
CID 143700536
N-cyclohexa-1,5-dien-1-ylethanimine
CID 123548682
cyclohexa-1,5-dien-1-yl formate
CID 21076533

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-methylcyclohexa-1,3-diene?
The IUPAC name of acetaldehyde;2-methylcyclohexa-1,3-diene (CID 144635088) is acetaldehyde;2-methylcyclohexa-1,3-diene.
What is the SMILES notation for acetaldehyde;2-methylcyclohexa-1,3-diene?
The canonical SMILES for acetaldehyde;2-methylcyclohexa-1,3-diene is CC1=CCCC=C1.CC=O.
What is the InChIKey of acetaldehyde;2-methylcyclohexa-1,3-diene?
The InChIKey is ANTQEZAEDGSETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10.C2H4O/c1-7-5-3-2-4-6-7;1-2-3/h3,5-6H,2,4H2,1H3;2H,1H3.
What are the key properties of acetaldehyde;2-methylcyclohexa-1,3-diene?
acetaldehyde;2-methylcyclohexa-1,3-diene has a molecular weight of 138.21 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 144635088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).