buta-1,3-dien-2-yl propanoate

C7H10O2 — CID 89118213

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

About buta-1,3-dien-2-yl propanoate

buta-1,3-dien-2-yl propanoate (PubChem CID 89118213) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is buta-1,3-dien-2-yl propanoate.

Molecular Properties

Compound Namebuta-1,3-dien-2-yl propanoate
PubChem CID89118213
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Namebuta-1,3-dien-2-yl propanoate
SMILESC=CC(=C)OC(=O)CC
InChIInChI=1S/C7H10O2/c1-4-6(3)9-7(8)5-2/h4H,1,3,5H2,2H3
InChIKeyQEJSNCSPAJUPGH-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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

buta-1,3-dien-2-yl acetate
CID 13155985
propanoyl (113C)propanoate
CID 91179573
[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl] propanoate
CID 167131411
dipropanoyl (Z)-but-2-enedioate
CID 88688365
azane;prop-2-enyl propanoate
CID 87729437
dipropanoyl butanedioate
CID 146216618
chloromethane;prop-2-enyl propanoate
CID 174815872
propan-2-one;prop-2-enyl propanoate
CID 174904905
ethenylsulfonyl propanoate
CID 174963868
[(1Z)-2-ethenoxybuta-1,3-dienyl] propanoate
CID 141450045
acetyl propanoate;cobalt
CID 88660334
acetyl propanoate;copper
CID 174868474

Frequently Asked Questions

What is the IUPAC name of buta-1,3-dien-2-yl propanoate?
The IUPAC name of buta-1,3-dien-2-yl propanoate (CID 89118213) is buta-1,3-dien-2-yl propanoate.
What is the SMILES notation for buta-1,3-dien-2-yl propanoate?
The canonical SMILES for buta-1,3-dien-2-yl propanoate is C=CC(=C)OC(=O)CC.
What is the InChIKey of buta-1,3-dien-2-yl propanoate?
The InChIKey is QEJSNCSPAJUPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-4-6(3)9-7(8)5-2/h4H,1,3,5H2,2H3.
What are the key properties of buta-1,3-dien-2-yl propanoate?
buta-1,3-dien-2-yl propanoate 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 buta-1,3-dien-2-yl propanoate is sourced from PubChem (CID 89118213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).