9-chloro-3,3,7-trimethylnona-4,7-dienal

C12H19ClO — CID 71320784

IUPAC9-chloro-3,3,7-trimethylnona-4,7-dienal
SMILESCC(=CCCl)CC=CC(C)(C)CC=O
InChIInChI=1S/C12H19ClO/c1-11(6-9-13)5-4-7-12(2,3)8-10-14/h4,6-7,10H,5,8-9H2,1-3H3
InChIKeyNHZBTNXOASEJIG-UHFFFAOYSA-N
MW214.74 g/mol
LogP3.73
Rot. Bonds6

About 9-chloro-3,3,7-trimethylnona-4,7-dienal

9-chloro-3,3,7-trimethylnona-4,7-dienal (PubChem CID 71320784) has the molecular formula C12H19ClO and a molecular weight of 214.74 g/mol. Its IUPAC name is 9-chloro-3,3,7-trimethylnona-4,7-dienal.

Molecular Properties

Compound Name9-chloro-3,3,7-trimethylnona-4,7-dienal
PubChem CID71320784
Molecular FormulaC12H19ClO
Molecular Weight214.74 g/mol
Exact Mass214.11
IUPAC Name9-chloro-3,3,7-trimethylnona-4,7-dienal
SMILESCC(=CCCl)CC=CC(C)(C)CC=O
InChIInChI=1S/C12H19ClO/c1-11(6-9-13)5-4-7-12(2,3)8-10-14/h4,6-7,10H,5,8-9H2,1-3H3
InChIKeyNHZBTNXOASEJIG-UHFFFAOYSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.74
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-3,3,7-trimethylnona-4,7-dienal?
The IUPAC name of 9-chloro-3,3,7-trimethylnona-4,7-dienal (CID 71320784) is 9-chloro-3,3,7-trimethylnona-4,7-dienal.
What is the SMILES notation for 9-chloro-3,3,7-trimethylnona-4,7-dienal?
The canonical SMILES for 9-chloro-3,3,7-trimethylnona-4,7-dienal is CC(=CCCl)CC=CC(C)(C)CC=O.
What is the InChIKey of 9-chloro-3,3,7-trimethylnona-4,7-dienal?
The InChIKey is NHZBTNXOASEJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO/c1-11(6-9-13)5-4-7-12(2,3)8-10-14/h4,6-7,10H,5,8-9H2,1-3H3.
What are the key properties of 9-chloro-3,3,7-trimethylnona-4,7-dienal?
9-chloro-3,3,7-trimethylnona-4,7-dienal has a molecular weight of 214.74 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3,3,7-trimethylnona-4,7-dienal is sourced from PubChem (CID 71320784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).