3-(3-oxobutoxymethyl)but-3-en-2-one

C9H14O3 — CID 159644393

IUPAC3-(3-oxobutoxymethyl)but-3-en-2-one
SMILESC=C(COCCC(C)=O)C(C)=O
InChIInChI=1S/C9H14O3/c1-7(9(3)11)6-12-5-4-8(2)10/h1,4-6H2,2-3H3
InChIKeyMQTPWFXDAPWSFB-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.13
Rot. Bonds6

About 3-(3-oxobutoxymethyl)but-3-en-2-one

3-(3-oxobutoxymethyl)but-3-en-2-one (PubChem CID 159644393) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-(3-oxobutoxymethyl)but-3-en-2-one.

Molecular Properties

Compound Name3-(3-oxobutoxymethyl)but-3-en-2-one
PubChem CID159644393
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-(3-oxobutoxymethyl)but-3-en-2-one
SMILESC=C(COCCC(C)=O)C(C)=O
InChIInChI=1S/C9H14O3/c1-7(9(3)11)6-12-5-4-8(2)10/h1,4-6H2,2-3H3
InChIKeyMQTPWFXDAPWSFB-UHFFFAOYSA-N
XLogP1.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-Methylidene-3-oxobutyl) 2-methylprop-2-enoate
CID 85554070
3-Buten-2-one, 3-[(acetyloxy)methyl]-(9CI)
CID 11275055
2-Methacryloylethyl methacrylate
CID 18739125
3-(Methoxymethyl)but-3-en-2-one
CID 89017871
1,1-Difluoro-3-(methoxymethyl)but-3-en-2-one
CID 130878187
2-Pentanone, 4-(acetyloxy)-3-methylene-
CID 10558847
2,4-Bis(methoxymethyl)penta-1,4-dien-3-one
CID 14793146
(2-Methylidene-3-oxobutyl) prop-2-enoate
CID 20778548
2-(Butoxymethyl)prop-2-enal
CID 22419118
3-Oxobutyl 2-methylprop-2-enoate
CID 54268302
3-Oxopent-4-enyl 2-methylprop-2-enoate
CID 54355186
3-(Prop-2-enoxymethyl)but-3-en-2-one
CID 58057413

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxobutoxymethyl)but-3-en-2-one?
The IUPAC name of 3-(3-oxobutoxymethyl)but-3-en-2-one (CID 159644393) is 3-(3-oxobutoxymethyl)but-3-en-2-one.
What is the SMILES notation for 3-(3-oxobutoxymethyl)but-3-en-2-one?
The canonical SMILES for 3-(3-oxobutoxymethyl)but-3-en-2-one is C=C(COCCC(C)=O)C(C)=O.
What is the InChIKey of 3-(3-oxobutoxymethyl)but-3-en-2-one?
The InChIKey is MQTPWFXDAPWSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(9(3)11)6-12-5-4-8(2)10/h1,4-6H2,2-3H3.
What are the key properties of 3-(3-oxobutoxymethyl)but-3-en-2-one?
3-(3-oxobutoxymethyl)but-3-en-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobutoxymethyl)but-3-en-2-one is sourced from PubChem (CID 159644393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).