3,3-bis(but-2-enyl)pentane-2,4-dione

C13H20O2 — CID 539027

IUPAC3,3-bis(but-2-enyl)pentane-2,4-dione
SMILESCC=CCC(CC=CC)(C(C)=O)C(C)=O
InChIInChI=1S/C13H20O2/c1-5-7-9-13(11(3)14,12(4)15)10-8-6-2/h5-8H,9-10H2,1-4H3
InChIKeyLODVLSSLTLNEJW-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.08
Rot. Bonds6

About 3,3-bis(but-2-enyl)pentane-2,4-dione

3,3-bis(but-2-enyl)pentane-2,4-dione (PubChem CID 539027) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3,3-bis(but-2-enyl)pentane-2,4-dione.

Molecular Properties

Compound Name3,3-bis(but-2-enyl)pentane-2,4-dione
PubChem CID539027
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3,3-bis(but-2-enyl)pentane-2,4-dione
SMILESCC=CCC(CC=CC)(C(C)=O)C(C)=O
InChIInChI=1S/C13H20O2/c1-5-7-9-13(11(3)14,12(4)15)10-8-6-2/h5-8H,9-10H2,1-4H3
InChIKeyLODVLSSLTLNEJW-UHFFFAOYSA-N
XLogP3.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis[(E)-but-2-enyl]propanedioic acid
CID 21490489
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
(E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid
CID 103974452
3,3-dimethylhept-5-enoic acid
CID 91004429
2-ethyl-2-methylhex-4-enoic acid
CID 123449987
diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate
CID 5356862
(E)-3-ethenyl-4,4-dimethyloct-6-en-2-one
CID 88713054
(E,3S)-3-amino-3-benzylhept-5-en-2-one
CID 90145324
[(2R,4S)-4-prop-2-enoxycarbonyloxypentan-2-yl] (Z)-2-acetyl-2-but-3-enylhex-4-enoate
CID 177470309
acetic acid;hexa-1,4-diene
CID 174398643
5,9-dimethyldeca-2,8-dien-5-ol
CID 141182025

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(but-2-enyl)pentane-2,4-dione?
The IUPAC name of 3,3-bis(but-2-enyl)pentane-2,4-dione (CID 539027) is 3,3-bis(but-2-enyl)pentane-2,4-dione.
What is the SMILES notation for 3,3-bis(but-2-enyl)pentane-2,4-dione?
The canonical SMILES for 3,3-bis(but-2-enyl)pentane-2,4-dione is CC=CCC(CC=CC)(C(C)=O)C(C)=O.
What is the InChIKey of 3,3-bis(but-2-enyl)pentane-2,4-dione?
The InChIKey is LODVLSSLTLNEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-7-9-13(11(3)14,12(4)15)10-8-6-2/h5-8H,9-10H2,1-4H3.
What are the key properties of 3,3-bis(but-2-enyl)pentane-2,4-dione?
3,3-bis(but-2-enyl)pentane-2,4-dione has a molecular weight of 208.30 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(but-2-enyl)pentane-2,4-dione is sourced from PubChem (CID 539027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).