penta-1,4-dien-2-yl acetate

C7H10O2 — CID 87522021

IUPACpenta-1,4-dien-2-yl acetate
SMILESC=CCC(=C)OC(C)=O
InChIInChI=1S/C7H10O2/c1-4-5-6(2)9-7(3)8/h4H,1-2,5H2,3H3
InChIKeyQNPKBIMFIXWKCB-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.64
Rot. Bonds3

About penta-1,4-dien-2-yl acetate

penta-1,4-dien-2-yl acetate (PubChem CID 87522021) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is penta-1,4-dien-2-yl acetate.

Molecular Properties

Compound Namepenta-1,4-dien-2-yl acetate
PubChem CID87522021
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Namepenta-1,4-dien-2-yl acetate
SMILESC=CCC(=C)OC(C)=O
InChIInChI=1S/C7H10O2/c1-4-5-6(2)9-7(3)8/h4H,1-2,5H2,3H3
InChIKeyQNPKBIMFIXWKCB-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Ethylvinyl acetate
CID 82680
3-Buten-1-ol, 1-acetate
CID 74095
Ethyl vinylacetate
CID 74172
tert-Butyl 3-Butenoate
CID 639778
4-Penten-2-ol, acetate
CID 527603
Propyl 3-butenoate
CID 528727
3-Butenyl propionate
CID 523727
Isopropyl 3-butenoate
CID 528723
But-1-en-2-yl propanoate
CID 15156826
[(2S)-pent-4-en-2-yl] acetate
CID 102276222
3,3-Dimethylpenta-1,4-dien-2-yl acetate
CID 101395994
[(2S)-pent-4-en-2-yl] acetate
CID 135026764

Frequently Asked Questions

What is the IUPAC name of penta-1,4-dien-2-yl acetate?
The IUPAC name of penta-1,4-dien-2-yl acetate (CID 87522021) is penta-1,4-dien-2-yl acetate.
What is the SMILES notation for penta-1,4-dien-2-yl acetate?
The canonical SMILES for penta-1,4-dien-2-yl acetate is C=CCC(=C)OC(C)=O.
What is the InChIKey of penta-1,4-dien-2-yl acetate?
The InChIKey is QNPKBIMFIXWKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-4-5-6(2)9-7(3)8/h4H,1-2,5H2,3H3.
What are the key properties of penta-1,4-dien-2-yl acetate?
penta-1,4-dien-2-yl acetate has a molecular weight of 126.15 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-dien-2-yl acetate is sourced from PubChem (CID 87522021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).