3-butoxypropa-1,2-dien-1-one

C7H10O2 — CID 174460120

IUPAC3-butoxypropa-1,2-dien-1-one
SMILESCCCCOC=C=C=O
InChIInChI=1S/C7H10O2/c1-2-3-6-9-7-4-5-8/h7H,2-3,6H2,1H3
InChIKeyQQKJWXPFQZQUPR-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.30
Rot. Bonds4

About 3-butoxypropa-1,2-dien-1-one

3-butoxypropa-1,2-dien-1-one (PubChem CID 174460120) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 3-butoxypropa-1,2-dien-1-one.

Molecular Properties

Compound Name3-butoxypropa-1,2-dien-1-one
PubChem CID174460120
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name3-butoxypropa-1,2-dien-1-one
SMILESCCCCOC=C=C=O
InChIInChI=1S/C7H10O2/c1-2-3-6-9-7-4-5-8/h7H,2-3,6H2,1H3
InChIKeyQQKJWXPFQZQUPR-UHFFFAOYSA-N
XLogP1.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-buta-1,2-dienoxybutane
CID 175463634
1,4-dibutoxybuta-1,2-diene
CID 12735284
1-ethenoxybutane;hydrate
CID 174447139
1-[(E)-2-chloroethenoxy]butane
CID 12540865
1-[(E)-but-1-enoxy]butane
CID 5364928
hexacosyl formate
CID 87446465
benzene;butyl formate;formic acid
CID 174830214
2-(butoxymethylidene)propanedioic acid
CID 149150850
(E)-3-butoxy-2-formylprop-2-enenitrile
CID 15442382
potassium;hydride;pentyl formate
CID 173073840
3-(butoxymethylidene)pentane
CID 22234811
decyl formate;hydrochloride
CID 174405844

Frequently Asked Questions

What is the IUPAC name of 3-butoxypropa-1,2-dien-1-one?
The IUPAC name of 3-butoxypropa-1,2-dien-1-one (CID 174460120) is 3-butoxypropa-1,2-dien-1-one.
What is the SMILES notation for 3-butoxypropa-1,2-dien-1-one?
The canonical SMILES for 3-butoxypropa-1,2-dien-1-one is CCCCOC=C=C=O.
What is the InChIKey of 3-butoxypropa-1,2-dien-1-one?
The InChIKey is QQKJWXPFQZQUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-2-3-6-9-7-4-5-8/h7H,2-3,6H2,1H3.
What are the key properties of 3-butoxypropa-1,2-dien-1-one?
3-butoxypropa-1,2-dien-1-one has a molecular weight of 126.15 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxypropa-1,2-dien-1-one is sourced from PubChem (CID 174460120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).