2-[(E)-pent-2-enyl]pentane-1,4-dione

C10H15O2+ — CID 147509883

IUPAC2-[(E)-pent-2-enyl]pentane-1,4-dione
SMILESCC/C=C/CC([C+]=O)CC(C)=O
InChIInChI=1S/C10H15O2/c1-3-4-5-6-10(8-11)7-9(2)12/h4-5,10H,3,6-7H2,1-2H3/q+1/b5-4+
InChIKeyFJCACTKDCDPIOC-SNAWJCMRSA-N
MW167.23 g/mol
LogP2.05
Rot. Bonds6

About 2-[(E)-pent-2-enyl]pentane-1,4-dione

2-[(E)-pent-2-enyl]pentane-1,4-dione (PubChem CID 147509883) has the molecular formula C10H15O2+ and a molecular weight of 167.23 g/mol. Its IUPAC name is 2-[(E)-pent-2-enyl]pentane-1,4-dione.

Molecular Properties

Compound Name2-[(E)-pent-2-enyl]pentane-1,4-dione
PubChem CID147509883
Molecular FormulaC10H15O2+
Molecular Weight167.23 g/mol
Exact Mass167.11
IUPAC Name2-[(E)-pent-2-enyl]pentane-1,4-dione
SMILESCC/C=C/CC([C+]=O)CC(C)=O
InChIInChI=1S/C10H15O2/c1-3-4-5-6-10(8-11)7-9(2)12/h4-5,10H,3,6-7H2,1-2H3/q+1/b5-4+
InChIKeyFJCACTKDCDPIOC-SNAWJCMRSA-N
XLogP2.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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(6Z)-2-methyl-4-propan-2-ylnona-1,6-diene
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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-pent-2-enyl]pentane-1,4-dione?
The IUPAC name of 2-[(E)-pent-2-enyl]pentane-1,4-dione (CID 147509883) is 2-[(E)-pent-2-enyl]pentane-1,4-dione.
What is the SMILES notation for 2-[(E)-pent-2-enyl]pentane-1,4-dione?
The canonical SMILES for 2-[(E)-pent-2-enyl]pentane-1,4-dione is CC/C=C/CC([C+]=O)CC(C)=O.
What is the InChIKey of 2-[(E)-pent-2-enyl]pentane-1,4-dione?
The InChIKey is FJCACTKDCDPIOC-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H15O2/c1-3-4-5-6-10(8-11)7-9(2)12/h4-5,10H,3,6-7H2,1-2H3/q+1/b5-4+.
What are the key properties of 2-[(E)-pent-2-enyl]pentane-1,4-dione?
2-[(E)-pent-2-enyl]pentane-1,4-dione has a molecular weight of 167.23 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-pent-2-enyl]pentane-1,4-dione is sourced from PubChem (CID 147509883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).