2,6-dimethylhept-5-enal

C18H32O2 — CID 158364508

IUPAC2,6-dimethylhept-5-enal
SMILESCC(C)=CCCC(C)C=O.CC(C)=CCCC(C)C=O
InChIInChI=1S/2C9H16O/c2*1-8(2)5-4-6-9(3)7-10/h2*5,7,9H,4,6H2,1-3H3
InChIKeyGTWAZDWMBYWOLO-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.14
Rot. Bonds8

About 2,6-dimethylhept-5-enal

2,6-dimethylhept-5-enal (PubChem CID 158364508) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 2,6-dimethylhept-5-enal.

Molecular Properties

Compound Name2,6-dimethylhept-5-enal
PubChem CID158364508
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name2,6-dimethylhept-5-enal
SMILESCC(C)=CCCC(C)C=O.CC(C)=CCCC(C)C=O
InChIInChI=1S/2C9H16O/c2*1-8(2)5-4-6-9(3)7-10/h2*5,7,9H,4,6H2,1-3H3
InChIKeyGTWAZDWMBYWOLO-UHFFFAOYSA-N
XLogP5.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6,10-trimethyl-5-oxoundec-9-enal
CID 101143441
1-bromo-3,7-dimethylocta-1,6-diene
CID 154265835
N,N-bis(6-methylhept-5-en-2-yl)formamide
CID 2867109
2,4-dimethyl-2-(5-methylhex-4-enyl)pentanedial
CID 10823036
(2Z)-4,8-dimethylnona-2,7-dienenitrile
CID 24972380
(1E,3R)-N,N-diethyl-3,7-dimethylocta-1,6-dien-1-amine
CID 11042011
potassium;hydride;2-methylpentanal
CID 173401246
1-hydroxy-3,7-dimethyloct-6-en-2-one
CID 15409470
S-(6-methylhept-5-en-2-yl) ethanethioate
CID 10559479
(2R)-2,6-dimethylhept-5-en-1-amine
CID 163211564
(3E)-5,9,13-trimethyltetradeca-3,8,12-trien-2-one
CID 91460202
methyl 5,9-dimethyldeca-3,8-dienoate
CID 71334771

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylhept-5-enal?
The IUPAC name of 2,6-dimethylhept-5-enal (CID 158364508) is 2,6-dimethylhept-5-enal.
What is the SMILES notation for 2,6-dimethylhept-5-enal?
The canonical SMILES for 2,6-dimethylhept-5-enal is CC(C)=CCCC(C)C=O.CC(C)=CCCC(C)C=O.
What is the InChIKey of 2,6-dimethylhept-5-enal?
The InChIKey is GTWAZDWMBYWOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H16O/c2*1-8(2)5-4-6-9(3)7-10/h2*5,7,9H,4,6H2,1-3H3.
What are the key properties of 2,6-dimethylhept-5-enal?
2,6-dimethylhept-5-enal has a molecular weight of 280.45 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylhept-5-enal is sourced from PubChem (CID 158364508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).