hex-5-en-3-yl acetate

C8H14O2 — CID 10953619

IUPAChex-5-en-3-yl acetate
SMILESC=CCC(CC)OC(C)=O
InChIInChI=1S/C8H14O2/c1-4-6-8(5-2)10-7(3)9/h4,8H,1,5-6H2,2-3H3
InChIKeyYRQPDCNLSMRGKY-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.90
Rot. Bonds4

About hex-5-en-3-yl acetate

hex-5-en-3-yl acetate (PubChem CID 10953619) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is hex-5-en-3-yl acetate.

Molecular Properties

Compound Namehex-5-en-3-yl acetate
PubChem CID10953619
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Namehex-5-en-3-yl acetate
SMILESC=CCC(CC)OC(C)=O
InChIInChI=1S/C8H14O2/c1-4-6-8(5-2)10-7(3)9/h4,8H,1,5-6H2,2-3H3
InChIKeyYRQPDCNLSMRGKY-UHFFFAOYSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.90
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 hex-5-en-3-yl acetate?
The IUPAC name of hex-5-en-3-yl acetate (CID 10953619) is hex-5-en-3-yl acetate.
What is the SMILES notation for hex-5-en-3-yl acetate?
The canonical SMILES for hex-5-en-3-yl acetate is C=CCC(CC)OC(C)=O.
What is the InChIKey of hex-5-en-3-yl acetate?
The InChIKey is YRQPDCNLSMRGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-6-8(5-2)10-7(3)9/h4,8H,1,5-6H2,2-3H3.
What are the key properties of hex-5-en-3-yl acetate?
hex-5-en-3-yl acetate has a molecular weight of 142.20 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-en-3-yl acetate is sourced from PubChem (CID 10953619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).