5-hexan-3-yl-6-oxocyclohexa-1,3-diene-1-carbaldehyde

C13H18O2 — CID 88622403

IUPAC5-hexan-3-yl-6-oxocyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCC(CC)C1C=CC=C(C=O)C1=O
InChIInChI=1S/C13H18O2/c1-3-6-10(4-2)12-8-5-7-11(9-14)13(12)15/h5,7-10,12H,3-4,6H2,1-2H3
InChIKeyNRQHXXMXSKGNKX-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.69
Rot. Bonds5

About 5-hexan-3-yl-6-oxocyclohexa-1,3-diene-1-carbaldehyde

5-hexan-3-yl-6-oxocyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 88622403) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 5-hexan-3-yl-6-oxocyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-hexan-3-yl-6-oxocyclohexa-1,3-diene-1-carbaldehyde
PubChem CID88622403
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name5-hexan-3-yl-6-oxocyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCC(CC)C1C=CC=C(C=O)C1=O
InChIInChI=1S/C13H18O2/c1-3-6-10(4-2)12-8-5-7-11(9-14)13(12)15/h5,7-10,12H,3-4,6H2,1-2H3
InChIKeyNRQHXXMXSKGNKX-UHFFFAOYSA-N
XLogP2.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hexan-3-yl-6-oxocyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 5-hexan-3-yl-6-oxocyclohexa-1,3-diene-1-carbaldehyde (CID 88622403) is 5-hexan-3-yl-6-oxocyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 5-hexan-3-yl-6-oxocyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 5-hexan-3-yl-6-oxocyclohexa-1,3-diene-1-carbaldehyde is CCCC(CC)C1C=CC=C(C=O)C1=O.
What is the InChIKey of 5-hexan-3-yl-6-oxocyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is NRQHXXMXSKGNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-6-10(4-2)12-8-5-7-11(9-14)13(12)15/h5,7-10,12H,3-4,6H2,1-2H3.
What are the key properties of 5-hexan-3-yl-6-oxocyclohexa-1,3-diene-1-carbaldehyde?
5-hexan-3-yl-6-oxocyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 206.29 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexan-3-yl-6-oxocyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 88622403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).