3-acetyloxypent-4-enyl acetate

C9H14O4 — CID 12815001

IUPAC3-acetyloxypent-4-enyl acetate
SMILESC=CC(CCOC(C)=O)OC(C)=O
InChIInChI=1S/C9H14O4/c1-4-9(13-8(3)11)5-6-12-7(2)10/h4,9H,1,5-6H2,2-3H3
InChIKeyUHQYGFYTEBFVRY-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds5

About 3-acetyloxypent-4-enyl acetate

3-acetyloxypent-4-enyl acetate (PubChem CID 12815001) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-acetyloxypent-4-enyl acetate.

Molecular Properties

Compound Name3-acetyloxypent-4-enyl acetate
PubChem CID12815001
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3-acetyloxypent-4-enyl acetate
SMILESC=CC(CCOC(C)=O)OC(C)=O
InChIInChI=1S/C9H14O4/c1-4-9(13-8(3)11)5-6-12-7(2)10/h4,9H,1,5-6H2,2-3H3
InChIKeyUHQYGFYTEBFVRY-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
CID 92532320
6-iodohex-1-en-3-yl acetate
CID 10858470
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
undec-1-en-3-yl acetate
CID 3023472
7-oxohept-1-en-3-yl acetate
CID 11052076
1-chlorobut-3-en-2-yl acetate
CID 12671643
3-acetyloxypent-4-enoic acid
CID 72978320
[11-(methoxyamino)-11-oxoundec-1-en-3-yl] acetate
CID 134963865
[(3S)-14-oxotetradec-1-en-3-yl] acetate
CID 102173042
5-acetyloxydeca-3,9-dienyl acetate
CID 88786521
2-acetyloxyethyl acetate;buta-1,3-diene
CID 87510767
acetaldehyde;2-hex-1-en-3-yloxyethyl acetate
CID 20565579

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxypent-4-enyl acetate?
The IUPAC name of 3-acetyloxypent-4-enyl acetate (CID 12815001) is 3-acetyloxypent-4-enyl acetate.
What is the SMILES notation for 3-acetyloxypent-4-enyl acetate?
The canonical SMILES for 3-acetyloxypent-4-enyl acetate is C=CC(CCOC(C)=O)OC(C)=O.
What is the InChIKey of 3-acetyloxypent-4-enyl acetate?
The InChIKey is UHQYGFYTEBFVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-9(13-8(3)11)5-6-12-7(2)10/h4,9H,1,5-6H2,2-3H3.
What are the key properties of 3-acetyloxypent-4-enyl acetate?
3-acetyloxypent-4-enyl acetate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxypent-4-enyl acetate is sourced from PubChem (CID 12815001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).