3-methoxy-2,5-dimethylhex-5-enal

C9H16O2 — CID 90744251

IUPAC3-methoxy-2,5-dimethylhex-5-enal
SMILESC=C(C)CC(OC)C(C)C=O
InChIInChI=1S/C9H16O2/c1-7(2)5-9(11-4)8(3)6-10/h6,8-9H,1,5H2,2-4H3
InChIKeyPNTHOLPANWGGKR-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.80
Rot. Bonds5

About 3-methoxy-2,5-dimethylhex-5-enal

3-methoxy-2,5-dimethylhex-5-enal (PubChem CID 90744251) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-methoxy-2,5-dimethylhex-5-enal.

Molecular Properties

Compound Name3-methoxy-2,5-dimethylhex-5-enal
PubChem CID90744251
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-methoxy-2,5-dimethylhex-5-enal
SMILESC=C(C)CC(OC)C(C)C=O
InChIInChI=1S/C9H16O2/c1-7(2)5-9(11-4)8(3)6-10/h6,8-9H,1,5H2,2-4H3
InChIKeyPNTHOLPANWGGKR-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.80
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

3-Ethoxy-2-methyl-hept-6-en-1-one
CID 86675875
4-Methoxy-3,6-dimethylhept-6-en-2-one
CID 90823803

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,5-dimethylhex-5-enal?
The IUPAC name of 3-methoxy-2,5-dimethylhex-5-enal (CID 90744251) is 3-methoxy-2,5-dimethylhex-5-enal.
What is the SMILES notation for 3-methoxy-2,5-dimethylhex-5-enal?
The canonical SMILES for 3-methoxy-2,5-dimethylhex-5-enal is C=C(C)CC(OC)C(C)C=O.
What is the InChIKey of 3-methoxy-2,5-dimethylhex-5-enal?
The InChIKey is PNTHOLPANWGGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)5-9(11-4)8(3)6-10/h6,8-9H,1,5H2,2-4H3.
What are the key properties of 3-methoxy-2,5-dimethylhex-5-enal?
3-methoxy-2,5-dimethylhex-5-enal has a molecular weight of 156.22 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,5-dimethylhex-5-enal is sourced from PubChem (CID 90744251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).