4-dodecyl-6-oxocyclohexa-1,3-diene-1-carbaldehyde

C19H30O2 — CID 19108249

IUPAC4-dodecyl-6-oxocyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCCCCCCCCCCC1=CC=C(C=O)C(=O)C1
InChIInChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14-18(16-20)19(21)15-17/h13-14,16H,2-12,15H2,1H3
InChIKeyFPDUILAIAVRENP-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.32
Rot. Bonds12

About 4-dodecyl-6-oxocyclohexa-1,3-diene-1-carbaldehyde

4-dodecyl-6-oxocyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 19108249) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 4-dodecyl-6-oxocyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-dodecyl-6-oxocyclohexa-1,3-diene-1-carbaldehyde
PubChem CID19108249
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name4-dodecyl-6-oxocyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCCCCCCCCCCC1=CC=C(C=O)C(=O)C1
InChIInChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14-18(16-20)19(21)15-17/h13-14,16H,2-12,15H2,1H3
InChIKeyFPDUILAIAVRENP-UHFFFAOYSA-N
XLogP5.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.32
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-6-oxocyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-dodecyl-6-oxocyclohexa-1,3-diene-1-carbaldehyde (CID 19108249) is 4-dodecyl-6-oxocyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-dodecyl-6-oxocyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-dodecyl-6-oxocyclohexa-1,3-diene-1-carbaldehyde is CCCCCCCCCCCCC1=CC=C(C=O)C(=O)C1.
What is the InChIKey of 4-dodecyl-6-oxocyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is FPDUILAIAVRENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14-18(16-20)19(21)15-17/h13-14,16H,2-12,15H2,1H3.
What are the key properties of 4-dodecyl-6-oxocyclohexa-1,3-diene-1-carbaldehyde?
4-dodecyl-6-oxocyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 290.45 g/mol, XLogP of 5.32, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-6-oxocyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 19108249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).