acetyl hexa-3,4-dienoate

C8H10O3 — CID 57110655

IUPACacetyl hexa-3,4-dienoate
SMILESCC=C=CCC(=O)OC(C)=O
InChIInChI=1S/C8H10O3/c1-3-4-5-6-8(10)11-7(2)9/h3,5H,6H2,1-2H3
InChIKeyMYHSUDORCZDAMY-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.20
Rot. Bonds2

About acetyl hexa-3,4-dienoate

acetyl hexa-3,4-dienoate (PubChem CID 57110655) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is acetyl hexa-3,4-dienoate.

Molecular Properties

Compound Nameacetyl hexa-3,4-dienoate
PubChem CID57110655
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Nameacetyl hexa-3,4-dienoate
SMILESCC=C=CCC(=O)OC(C)=O
InChIInChI=1S/C8H10O3/c1-3-4-5-6-8(10)11-7(2)9/h3,5H,6H2,1-2H3
InChIKeyMYHSUDORCZDAMY-UHFFFAOYSA-N
XLogP1.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate
CID 87700479
acetyl propanoate;copper
CID 174868474
acetyl propanoate;cobalt
CID 88660334
acetyl but-3-ynoate
CID 87155884
sodium;diacetyl butanedioate;hydride
CID 173377512
acetyl 2-aminoacetate
CID 13153876
acetyl 2-ethoxyacetate
CID 57009984
(2-acetyloxy-2-oxoethyl) propanoate
CID 57195909
buta-1,2-dienyl acetate;hydrate
CID 174992593
[2-[2-[2-[2-(2-acetyloxy-2-oxoethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] propanoate
CID 174477288
acetyl dec-3-enoate
CID 174638238
acetyl 2-phosphonooxyacetate
CID 57099286

Frequently Asked Questions

What is the IUPAC name of acetyl hexa-3,4-dienoate?
The IUPAC name of acetyl hexa-3,4-dienoate (CID 57110655) is acetyl hexa-3,4-dienoate.
What is the SMILES notation for acetyl hexa-3,4-dienoate?
The canonical SMILES for acetyl hexa-3,4-dienoate is CC=C=CCC(=O)OC(C)=O.
What is the InChIKey of acetyl hexa-3,4-dienoate?
The InChIKey is MYHSUDORCZDAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-3-4-5-6-8(10)11-7(2)9/h3,5H,6H2,1-2H3.
What are the key properties of acetyl hexa-3,4-dienoate?
acetyl hexa-3,4-dienoate has a molecular weight of 154.16 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl hexa-3,4-dienoate is sourced from PubChem (CID 57110655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).