(Z)-4-hydroxypent-3-en-2-one;bis(pentane-2,4-dione)

C15H24O6 — CID 88683643

IUPAC(Z)-4-hydroxypent-3-en-2-one;bis(pentane-2,4-dione)
SMILESCC(=O)/C=C(/C)O.CC(=O)CC(C)=O.CC(=O)CC(C)=O
InChIInChI=1S/3C5H8O2/c3*1-4(6)3-5(2)7/h2*3H2,1-2H3;3,6H,1-2H3/b;;4-3-
InChIKeyGPNDQJJTYLYCLJ-PWIAZYAQSA-N
MW300.35 g/mol
LogP2.15
Rot. Bonds5

About (Z)-4-hydroxypent-3-en-2-one;bis(pentane-2,4-dione)

(Z)-4-hydroxypent-3-en-2-one;bis(pentane-2,4-dione) (PubChem CID 88683643) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;bis(pentane-2,4-dione).

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;bis(pentane-2,4-dione)
PubChem CID88683643
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;bis(pentane-2,4-dione)
SMILESCC(=O)/C=C(/C)O.CC(=O)CC(C)=O.CC(=O)CC(C)=O
InChIInChI=1S/3C5H8O2/c3*1-4(6)3-5(2)7/h2*3H2,1-2H3;3,6H,1-2H3/b;;4-3-
InChIKeyGPNDQJJTYLYCLJ-PWIAZYAQSA-N
XLogP2.15
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;bis(pentane-2,4-dione)?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;bis(pentane-2,4-dione) (CID 88683643) is (Z)-4-hydroxypent-3-en-2-one;bis(pentane-2,4-dione).
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;bis(pentane-2,4-dione)?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;bis(pentane-2,4-dione) is CC(=O)/C=C(/C)O.CC(=O)CC(C)=O.CC(=O)CC(C)=O.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;bis(pentane-2,4-dione)?
The InChIKey is GPNDQJJTYLYCLJ-PWIAZYAQSA-N. The full InChI is InChI=1S/3C5H8O2/c3*1-4(6)3-5(2)7/h2*3H2,1-2H3;3,6H,1-2H3/b;;4-3-.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;bis(pentane-2,4-dione)?
(Z)-4-hydroxypent-3-en-2-one;bis(pentane-2,4-dione) has a molecular weight of 300.35 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;bis(pentane-2,4-dione) is sourced from PubChem (CID 88683643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).