4-acetyloxyhexa-1,5-dien-3-yl acetate

C10H14O4 — CID 50937071

IUPAC4-acetyloxyhexa-1,5-dien-3-yl acetate
SMILESC=CC(OC(C)=O)C(C=C)OC(C)=O
InChIInChI=1S/C10H14O4/c1-5-9(13-7(3)11)10(6-2)14-8(4)12/h5-6,9-10H,1-2H2,3-4H3
InChIKeyPHUHGHQEJRBGGA-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.22
Rot. Bonds5

About 4-acetyloxyhexa-1,5-dien-3-yl acetate

4-acetyloxyhexa-1,5-dien-3-yl acetate (PubChem CID 50937071) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-acetyloxyhexa-1,5-dien-3-yl acetate.

Molecular Properties

Compound Name4-acetyloxyhexa-1,5-dien-3-yl acetate
PubChem CID50937071
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name4-acetyloxyhexa-1,5-dien-3-yl acetate
SMILESC=CC(OC(C)=O)C(C=C)OC(C)=O
InChIInChI=1S/C10H14O4/c1-5-9(13-7(3)11)10(6-2)14-8(4)12/h5-6,9-10H,1-2H2,3-4H3
InChIKeyPHUHGHQEJRBGGA-UHFFFAOYSA-N
XLogP1.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.22
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

L-arabino-Hex-1-enitol, 1,5-anhydro-2,6-dideoxy-, diacetate
CID 2734733
1-Hexen-3-ol, 3-acetate
CID 118262
3,4-Diacetoxy-1-butene
CID 2735001
1-Methylallyl acetate
CID 138821
1-Penten-3-yl Acetate
CID 530323
1,5-Dianhydro-2,6-dideoxy-L-arabino-hex-1-enitol diacetate
CID 118189
1,2-Propanediol, 3-allyloxy-1,2-diacetyl-
CID 3048391
3,4-Di-O-acetyl-L-arabinal
CID 7168229
1,5-Hexadien-3-ol, acetate
CID 12708949
[(3S,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate
CID 2734730
cis-1,2-Diacetoxy-3,5-cyclohexadiene
CID 5325690
3,4-Di-O-acetyl-d-arabinal
CID 8030588

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxyhexa-1,5-dien-3-yl acetate?
The IUPAC name of 4-acetyloxyhexa-1,5-dien-3-yl acetate (CID 50937071) is 4-acetyloxyhexa-1,5-dien-3-yl acetate.
What is the SMILES notation for 4-acetyloxyhexa-1,5-dien-3-yl acetate?
The canonical SMILES for 4-acetyloxyhexa-1,5-dien-3-yl acetate is C=CC(OC(C)=O)C(C=C)OC(C)=O.
What is the InChIKey of 4-acetyloxyhexa-1,5-dien-3-yl acetate?
The InChIKey is PHUHGHQEJRBGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-9(13-7(3)11)10(6-2)14-8(4)12/h5-6,9-10H,1-2H2,3-4H3.
What are the key properties of 4-acetyloxyhexa-1,5-dien-3-yl acetate?
4-acetyloxyhexa-1,5-dien-3-yl acetate has a molecular weight of 198.22 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxyhexa-1,5-dien-3-yl acetate is sourced from PubChem (CID 50937071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).