2-methylbuta-1,3-diene;pentane-2,4-dione

C10H16O2 — CID 18795140

IUPAC2-methylbuta-1,3-diene;pentane-2,4-dione
SMILESC=CC(=C)C.CC(=O)CC(C)=O
InChIInChI=1S/C5H8O2.C5H8/c1-4(6)3-5(2)7;1-4-5(2)3/h3H2,1-2H3;4H,1-2H2,3H3
InChIKeyHBZIHCJCTCHVFT-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.30
Rot. Bonds3

About 2-methylbuta-1,3-diene;pentane-2,4-dione

2-methylbuta-1,3-diene;pentane-2,4-dione (PubChem CID 18795140) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-methylbuta-1,3-diene;pentane-2,4-dione.

Molecular Properties

Compound Name2-methylbuta-1,3-diene;pentane-2,4-dione
PubChem CID18795140
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-methylbuta-1,3-diene;pentane-2,4-dione
SMILESC=CC(=C)C.CC(=O)CC(C)=O
InChIInChI=1S/C5H8O2.C5H8/c1-4(6)3-5(2)7;1-4-5(2)3/h3H2,1-2H3;4H,1-2H2,3H3
InChIKeyHBZIHCJCTCHVFT-UHFFFAOYSA-N
XLogP2.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-methylbuta-1,3-diene
CID 162329319
Lithium pentane-2,4-dione
CID 86735745
ethane;tris(pentane-2,4-dione)
CID 158826280
CID 87073525
CID 87073525
CID 159548628
CID 159548628
molybdenum(4+);tetrakis(pentane-2,4-dione)
CID 11705952
barium(2+);pentane-2,4-dione
CID 23298949
potassium pentane-2,4-dione
CID 19762724
CID 15855332
CID 15855332
silver pentane-2,4-dione
CID 21252539
nickel;pentane-2,4-dione
CID 158705791
CID 87579488
CID 87579488

Frequently Asked Questions

What is the IUPAC name of 2-methylbuta-1,3-diene;pentane-2,4-dione?
The IUPAC name of 2-methylbuta-1,3-diene;pentane-2,4-dione (CID 18795140) is 2-methylbuta-1,3-diene;pentane-2,4-dione.
What is the SMILES notation for 2-methylbuta-1,3-diene;pentane-2,4-dione?
The canonical SMILES for 2-methylbuta-1,3-diene;pentane-2,4-dione is C=CC(=C)C.CC(=O)CC(C)=O.
What is the InChIKey of 2-methylbuta-1,3-diene;pentane-2,4-dione?
The InChIKey is HBZIHCJCTCHVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C5H8/c1-4(6)3-5(2)7;1-4-5(2)3/h3H2,1-2H3;4H,1-2H2,3H3.
What are the key properties of 2-methylbuta-1,3-diene;pentane-2,4-dione?
2-methylbuta-1,3-diene;pentane-2,4-dione has a molecular weight of 168.24 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-1,3-diene;pentane-2,4-dione is sourced from PubChem (CID 18795140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).