[(2S)-2-ethylhex-5-enyl] acetate

C10H18O2 — CID 10654732

IUPAC[(2S)-2-ethylhex-5-enyl] acetate
SMILESC=CCC[C@H](CC)COC(C)=O
InChIInChI=1S/C10H18O2/c1-4-6-7-10(5-2)8-12-9(3)11/h4,10H,1,5-8H2,2-3H3/t10-/m0/s1
InChIKeyCJFJKJIKZNSYDP-JTQLQIEISA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds6

About [(2S)-2-ethylhex-5-enyl] acetate

[(2S)-2-ethylhex-5-enyl] acetate (PubChem CID 10654732) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is [(2S)-2-ethylhex-5-enyl] acetate.

Molecular Properties

Compound Name[(2S)-2-ethylhex-5-enyl] acetate
PubChem CID10654732
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name[(2S)-2-ethylhex-5-enyl] acetate
SMILESC=CCC[C@H](CC)COC(C)=O
InChIInChI=1S/C10H18O2/c1-4-6-7-10(5-2)8-12-9(3)11/h4,10H,1,5-8H2,2-3H3/t10-/m0/s1
InChIKeyCJFJKJIKZNSYDP-JTQLQIEISA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2S)-2-ethylhex-5-enyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Citronellyl Acetate
CID 9017
Citronellyl propionate
CID 8834
Citronellyl isobutyrate
CID 60985
Citronellol acetate, (S)-
CID 6999975
Rescalure
CID 10934002
Hexyl 2-methyl-4-pentenoate
CID 57351134
6-Octen-1-ol, 3,7-dimethyl-, 1-acetate, (3R)-
CID 6708682
Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624
Butyl cyclohex-3-ene-1-carboxylate
CID 3015950
2-Propyl-4-pentenoic Acid Methyl Ester
CID 21593437
(3S,6R)-6-Isopropenyl-3-methyl-9-decen-1-yl acetate
CID 13229578
6-Octen-1-ol, 3,7-dimethyl-, propanoate, (R)-
CID 38989039

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethylhex-5-enyl] acetate?
The IUPAC name of [(2S)-2-ethylhex-5-enyl] acetate (CID 10654732) is [(2S)-2-ethylhex-5-enyl] acetate.
What is the SMILES notation for [(2S)-2-ethylhex-5-enyl] acetate?
The canonical SMILES for [(2S)-2-ethylhex-5-enyl] acetate is C=CCC[C@H](CC)COC(C)=O.
What is the InChIKey of [(2S)-2-ethylhex-5-enyl] acetate?
The InChIKey is CJFJKJIKZNSYDP-JTQLQIEISA-N. The full InChI is InChI=1S/C10H18O2/c1-4-6-7-10(5-2)8-12-9(3)11/h4,10H,1,5-8H2,2-3H3/t10-/m0/s1.
What are the key properties of [(2S)-2-ethylhex-5-enyl] acetate?
[(2S)-2-ethylhex-5-enyl] acetate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-ethylhex-5-enyl] acetate is sourced from PubChem (CID 10654732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).