5-[(E)-hex-1-enyl]-3-methyloxolan-2-one

C11H18O2 — CID 14202324

IUPAC5-[(E)-hex-1-enyl]-3-methyloxolan-2-one
SMILESCCCC/C=C/C1CC(C)C(=O)O1
InChIInChI=1S/C11H18O2/c1-3-4-5-6-7-10-8-9(2)11(12)13-10/h6-7,9-10H,3-5,8H2,1-2H3/b7-6+
InChIKeyXHEJFTKGSLYFFR-VOTSOKGWSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds4

About 5-[(E)-hex-1-enyl]-3-methyloxolan-2-one

5-[(E)-hex-1-enyl]-3-methyloxolan-2-one (PubChem CID 14202324) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 5-[(E)-hex-1-enyl]-3-methyloxolan-2-one.

Molecular Properties

Compound Name5-[(E)-hex-1-enyl]-3-methyloxolan-2-one
PubChem CID14202324
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name5-[(E)-hex-1-enyl]-3-methyloxolan-2-one
SMILESCCCC/C=C/C1CC(C)C(=O)O1
InChIInChI=1S/C11H18O2/c1-3-4-5-6-7-10-8-9(2)11(12)13-10/h6-7,9-10H,3-5,8H2,1-2H3/b7-6+
InChIKeyXHEJFTKGSLYFFR-VOTSOKGWSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-hex-1-enyl]-3-methyloxolan-2-one?
The IUPAC name of 5-[(E)-hex-1-enyl]-3-methyloxolan-2-one (CID 14202324) is 5-[(E)-hex-1-enyl]-3-methyloxolan-2-one.
What is the SMILES notation for 5-[(E)-hex-1-enyl]-3-methyloxolan-2-one?
The canonical SMILES for 5-[(E)-hex-1-enyl]-3-methyloxolan-2-one is CCCC/C=C/C1CC(C)C(=O)O1.
What is the InChIKey of 5-[(E)-hex-1-enyl]-3-methyloxolan-2-one?
The InChIKey is XHEJFTKGSLYFFR-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-4-5-6-7-10-8-9(2)11(12)13-10/h6-7,9-10H,3-5,8H2,1-2H3/b7-6+.
What are the key properties of 5-[(E)-hex-1-enyl]-3-methyloxolan-2-one?
5-[(E)-hex-1-enyl]-3-methyloxolan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-hex-1-enyl]-3-methyloxolan-2-one is sourced from PubChem (CID 14202324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).