6-methylhept-3-enal

C8H14O — CID 91484741

IUPAC6-methylhept-3-enal
SMILESCC(C)CC=CCC=O
InChIInChI=1S/C8H14O/c1-8(2)6-4-3-5-7-9/h3-4,7-8H,5-6H2,1-2H3
InChIKeyCQHFWSUWWMFWRO-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.18
Rot. Bonds4

About 6-methylhept-3-enal

6-methylhept-3-enal (PubChem CID 91484741) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 6-methylhept-3-enal.

Molecular Properties

Compound Name6-methylhept-3-enal
PubChem CID91484741
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name6-methylhept-3-enal
SMILESCC(C)CC=CCC=O
InChIInChI=1S/C8H14O/c1-8(2)6-4-3-5-7-9/h3-4,7-8H,5-6H2,1-2H3
InChIKeyCQHFWSUWWMFWRO-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylhept-3-enal?
The IUPAC name of 6-methylhept-3-enal (CID 91484741) is 6-methylhept-3-enal.
What is the SMILES notation for 6-methylhept-3-enal?
The canonical SMILES for 6-methylhept-3-enal is CC(C)CC=CCC=O.
What is the InChIKey of 6-methylhept-3-enal?
The InChIKey is CQHFWSUWWMFWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-8(2)6-4-3-5-7-9/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 6-methylhept-3-enal?
6-methylhept-3-enal has a molecular weight of 126.20 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylhept-3-enal is sourced from PubChem (CID 91484741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).