2-methylhex-5-en-3-yl acetate

C9H16O2 — CID 10012142

IUPAC2-methylhex-5-en-3-yl acetate
SMILESC=CCC(OC(C)=O)C(C)C
InChIInChI=1S/C9H16O2/c1-5-6-9(7(2)3)11-8(4)10/h5,7,9H,1,6H2,2-4H3
InChIKeyDAIUAMYNKMDGLL-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds4

About 2-methylhex-5-en-3-yl acetate

2-methylhex-5-en-3-yl acetate (PubChem CID 10012142) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2-methylhex-5-en-3-yl acetate.

Molecular Properties

Compound Name2-methylhex-5-en-3-yl acetate
PubChem CID10012142
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2-methylhex-5-en-3-yl acetate
SMILESC=CCC(OC(C)=O)C(C)C
InChIInChI=1S/C9H16O2/c1-5-6-9(7(2)3)11-8(4)10/h5,7,9H,1,6H2,2-4H3
InChIKeyDAIUAMYNKMDGLL-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylhex-5-en-3-yl acetate?
The IUPAC name of 2-methylhex-5-en-3-yl acetate (CID 10012142) is 2-methylhex-5-en-3-yl acetate.
What is the SMILES notation for 2-methylhex-5-en-3-yl acetate?
The canonical SMILES for 2-methylhex-5-en-3-yl acetate is C=CCC(OC(C)=O)C(C)C.
What is the InChIKey of 2-methylhex-5-en-3-yl acetate?
The InChIKey is DAIUAMYNKMDGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-6-9(7(2)3)11-8(4)10/h5,7,9H,1,6H2,2-4H3.
What are the key properties of 2-methylhex-5-en-3-yl acetate?
2-methylhex-5-en-3-yl acetate has a molecular weight of 156.22 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhex-5-en-3-yl acetate is sourced from PubChem (CID 10012142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).