5-formylhex-5-enyl acetate

C9H14O3 — CID 18991560

IUPAC5-formylhex-5-enyl acetate
SMILESC=C(C=O)CCCCOC(C)=O
InChIInChI=1S/C9H14O3/c1-8(7-10)5-3-4-6-12-9(2)11/h7H,1,3-6H2,2H3
InChIKeyMHOMZGRNFOPAKA-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds6

About 5-formylhex-5-enyl acetate

5-formylhex-5-enyl acetate (PubChem CID 18991560) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 5-formylhex-5-enyl acetate.

Molecular Properties

Compound Name5-formylhex-5-enyl acetate
PubChem CID18991560
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name5-formylhex-5-enyl acetate
SMILESC=C(C=O)CCCCOC(C)=O
InChIInChI=1S/C9H14O3/c1-8(7-10)5-3-4-6-12-9(2)11/h7H,1,3-6H2,2H3
InChIKeyMHOMZGRNFOPAKA-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-formylhex-5-enyl acetate?
The IUPAC name of 5-formylhex-5-enyl acetate (CID 18991560) is 5-formylhex-5-enyl acetate.
What is the SMILES notation for 5-formylhex-5-enyl acetate?
The canonical SMILES for 5-formylhex-5-enyl acetate is C=C(C=O)CCCCOC(C)=O.
What is the InChIKey of 5-formylhex-5-enyl acetate?
The InChIKey is MHOMZGRNFOPAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-8(7-10)5-3-4-6-12-9(2)11/h7H,1,3-6H2,2H3.
What are the key properties of 5-formylhex-5-enyl acetate?
5-formylhex-5-enyl acetate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formylhex-5-enyl acetate is sourced from PubChem (CID 18991560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).