3,7-dimethylocta-2,6-dien-4-ynal

C10H12O — CID 78201245

IUPAC3,7-dimethylocta-2,6-dien-4-ynal
SMILESCC(C)=CC#CC(C)=CC=O
InChIInChI=1S/C10H12O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,1-3H3
InChIKeyBHYKWPJCIDMPRT-UHFFFAOYSA-N
MW148.20 g/mol
LogP2.10
Rot. Bonds1

About 3,7-dimethylocta-2,6-dien-4-ynal

3,7-dimethylocta-2,6-dien-4-ynal (PubChem CID 78201245) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dien-4-ynal.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dien-4-ynal
PubChem CID78201245
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name3,7-dimethylocta-2,6-dien-4-ynal
SMILESCC(C)=CC#CC(C)=CC=O
InChIInChI=1S/C10H12O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,1-3H3
InChIKeyBHYKWPJCIDMPRT-UHFFFAOYSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dien-4-ynal?
The IUPAC name of 3,7-dimethylocta-2,6-dien-4-ynal (CID 78201245) is 3,7-dimethylocta-2,6-dien-4-ynal.
What is the SMILES notation for 3,7-dimethylocta-2,6-dien-4-ynal?
The canonical SMILES for 3,7-dimethylocta-2,6-dien-4-ynal is CC(C)=CC#CC(C)=CC=O.
What is the InChIKey of 3,7-dimethylocta-2,6-dien-4-ynal?
The InChIKey is BHYKWPJCIDMPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,1-3H3.
What are the key properties of 3,7-dimethylocta-2,6-dien-4-ynal?
3,7-dimethylocta-2,6-dien-4-ynal has a molecular weight of 148.20 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dien-4-ynal is sourced from PubChem (CID 78201245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).