5,6-dimethylhept-5-enal

C9H16O — CID 101258900

IUPAC5,6-dimethylhept-5-enal
SMILESCC(C)=C(C)CCCC=O
InChIInChI=1S/C9H16O/c1-8(2)9(3)6-4-5-7-10/h7H,4-6H2,1-3H3
InChIKeyAKKIMZASISMSOS-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.71
Rot. Bonds4

About 5,6-dimethylhept-5-enal

5,6-dimethylhept-5-enal (PubChem CID 101258900) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 5,6-dimethylhept-5-enal.

Molecular Properties

Compound Name5,6-dimethylhept-5-enal
PubChem CID101258900
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name5,6-dimethylhept-5-enal
SMILESCC(C)=C(C)CCCC=O
InChIInChI=1S/C9H16O/c1-8(2)9(3)6-4-5-7-10/h7H,4-6H2,1-3H3
InChIKeyAKKIMZASISMSOS-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-methylmethanamine;5-oxohexanal
CID 144530013
2-(2-oxopropylidene)heptanedial
CID 91158014
butanal;pentanedial
CID 87991120
2-methylidene-6-oxohexanoic acid
CID 87328269
N-ethyl-5-oxopentanamide
CID 54062498
(E)-5-oxooct-6-enal
CID 14790918
carbonic acid;2,3-dimethylhept-2-ene
CID 159232241
3,7-dioxoheptyl acetate
CID 174793322
pentanedial;silane
CID 173075190
hydron;pentanedial
CID 87858118
pentadecanedial
CID 22887412
N-methoxy-5-oxopentanamide
CID 91086399

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethylhept-5-enal?
The IUPAC name of 5,6-dimethylhept-5-enal (CID 101258900) is 5,6-dimethylhept-5-enal.
What is the SMILES notation for 5,6-dimethylhept-5-enal?
The canonical SMILES for 5,6-dimethylhept-5-enal is CC(C)=C(C)CCCC=O.
What is the InChIKey of 5,6-dimethylhept-5-enal?
The InChIKey is AKKIMZASISMSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-8(2)9(3)6-4-5-7-10/h7H,4-6H2,1-3H3.
What are the key properties of 5,6-dimethylhept-5-enal?
5,6-dimethylhept-5-enal has a molecular weight of 140.23 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethylhept-5-enal is sourced from PubChem (CID 101258900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).