hex-5-enyl acetate

C8H14O2 — CID 537536

IUPAChex-5-enyl acetate
SMILESC=CCCCCOC(C)=O
InChIInChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h3H,1,4-7H2,2H3
InChIKeyMPLWNENKBSBMFN-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.91
Rot. Bonds5

About hex-5-enyl acetate

hex-5-enyl acetate (PubChem CID 537536) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is hex-5-enyl acetate.

Molecular Properties

Compound Namehex-5-enyl acetate
PubChem CID537536
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Namehex-5-enyl acetate
SMILESC=CCCCCOC(C)=O
InChIInChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h3H,1,4-7H2,2H3
InChIKeyMPLWNENKBSBMFN-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.91
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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Related Compounds

pentadec-14-enyl acetate
CID 87443745
nonadec-18-enyl acetate
CID 87443633
tetradeca-4,6,13-trienyl acetate
CID 162896966
20-acetyloxyicos-11-enyl acetate
CID 537116
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
hex-5-enyl 2-methyl-3-oxobutanoate
CID 102590101
undec-10-enyl (E)-2-methylbut-2-enoate
CID 91701288
2-acetyloxyethyl acetate;buta-1,3-diene
CID 87510767
bis(dec-9-enyl) (Z)-but-2-enedioate
CID 86753272
11-acetyloxyundecyl acetate
CID 87784419
oct-7-enyl 2-methylpropanoate
CID 87633860
ethyl hex-5-enyl carbonate
CID 45140691

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl acetate?
The IUPAC name of hex-5-enyl acetate (CID 537536) is hex-5-enyl acetate.
What is the SMILES notation for hex-5-enyl acetate?
The canonical SMILES for hex-5-enyl acetate is C=CCCCCOC(C)=O.
What is the InChIKey of hex-5-enyl acetate?
The InChIKey is MPLWNENKBSBMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h3H,1,4-7H2,2H3.
What are the key properties of hex-5-enyl acetate?
hex-5-enyl acetate has a molecular weight of 142.20 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl acetate is sourced from PubChem (CID 537536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).