2-(5-methylhex-5-en-2-yloxy)butanedial

C11H18O3 — CID 59319739

IUPAC2-(5-methylhex-5-en-2-yloxy)butanedial
SMILESC=C(C)CCC(C)OC(C=O)CC=O
InChIInChI=1S/C11H18O3/c1-9(2)4-5-10(3)14-11(8-13)6-7-12/h7-8,10-11H,1,4-6H2,2-3H3
InChIKeyGCLBVPWWKUXKOI-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.90
Rot. Bonds8

About 2-(5-methylhex-5-en-2-yloxy)butanedial

2-(5-methylhex-5-en-2-yloxy)butanedial (PubChem CID 59319739) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-(5-methylhex-5-en-2-yloxy)butanedial.

Molecular Properties

Compound Name2-(5-methylhex-5-en-2-yloxy)butanedial
PubChem CID59319739
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-(5-methylhex-5-en-2-yloxy)butanedial
SMILESC=C(C)CCC(C)OC(C=O)CC=O
InChIInChI=1S/C11H18O3/c1-9(2)4-5-10(3)14-11(8-13)6-7-12/h7-8,10-11H,1,4-6H2,2-3H3
InChIKeyGCLBVPWWKUXKOI-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(5-methylhex-5-en-2-yloxy)butanedial?
The IUPAC name of 2-(5-methylhex-5-en-2-yloxy)butanedial (CID 59319739) is 2-(5-methylhex-5-en-2-yloxy)butanedial.
What is the SMILES notation for 2-(5-methylhex-5-en-2-yloxy)butanedial?
The canonical SMILES for 2-(5-methylhex-5-en-2-yloxy)butanedial is C=C(C)CCC(C)OC(C=O)CC=O.
What is the InChIKey of 2-(5-methylhex-5-en-2-yloxy)butanedial?
The InChIKey is GCLBVPWWKUXKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-9(2)4-5-10(3)14-11(8-13)6-7-12/h7-8,10-11H,1,4-6H2,2-3H3.
What are the key properties of 2-(5-methylhex-5-en-2-yloxy)butanedial?
2-(5-methylhex-5-en-2-yloxy)butanedial has a molecular weight of 198.26 g/mol, XLogP of 1.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhex-5-en-2-yloxy)butanedial is sourced from PubChem (CID 59319739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).