heptane-3,5-dione;bis(hexan-3-one)

C19H36O4 — CID 161435839

IUPACheptane-3,5-dione;bis(hexan-3-one)
SMILESCCC(=O)CC(=O)CC.CCCC(=O)CC.CCCC(=O)CC
InChIInChI=1S/C7H12O2.2C6H12O/c1-3-6(8)5-7(9)4-2;2*1-3-5-6(7)4-2/h3-5H2,1-2H3;2*3-5H2,1-2H3
InChIKeyVYQCPYDNWGTYBV-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.87
Rot. Bonds10

About heptane-3,5-dione;bis(hexan-3-one)

heptane-3,5-dione;bis(hexan-3-one) (PubChem CID 161435839) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is heptane-3,5-dione;bis(hexan-3-one).

Molecular Properties

Compound Nameheptane-3,5-dione;bis(hexan-3-one)
PubChem CID161435839
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Nameheptane-3,5-dione;bis(hexan-3-one)
SMILESCCC(=O)CC(=O)CC.CCCC(=O)CC.CCCC(=O)CC
InChIInChI=1S/C7H12O2.2C6H12O/c1-3-6(8)5-7(9)4-2;2*1-3-5-6(7)4-2/h3-5H2,1-2H3;2*3-5H2,1-2H3
InChIKeyVYQCPYDNWGTYBV-UHFFFAOYSA-N
XLogP4.87
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze heptane-3,5-dione;bis(hexan-3-one) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dodecane-3,5,7-trione
CID 176730741
tetradecane-3,5-dione
CID 140998856
hexacosane-3,6,9,12,15,18,21,24-octone
CID 175857763
decan-4-one;heptan-3-one
CID 158463149
3,5,7-trioxononanoic acid
CID 71399755
heptane-2,4-dione;palladium(2+)
CID 21417766
1-chlorohexane-2,4-dione
CID 11084040
N-methylmethanamine;octan-3-one
CID 174828538
heptadecane-3,7,11,15-tetrone
CID 160942813
bis(heptane-2,4-dione);platinum
CID 158167242
bis(3-oxohexanoic acid);silane
CID 175228530
9-ethylundecane-4,6-dione
CID 175392725

Frequently Asked Questions

What is the IUPAC name of heptane-3,5-dione;bis(hexan-3-one)?
The IUPAC name of heptane-3,5-dione;bis(hexan-3-one) (CID 161435839) is heptane-3,5-dione;bis(hexan-3-one).
What is the SMILES notation for heptane-3,5-dione;bis(hexan-3-one)?
The canonical SMILES for heptane-3,5-dione;bis(hexan-3-one) is CCC(=O)CC(=O)CC.CCCC(=O)CC.CCCC(=O)CC.
What is the InChIKey of heptane-3,5-dione;bis(hexan-3-one)?
The InChIKey is VYQCPYDNWGTYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.2C6H12O/c1-3-6(8)5-7(9)4-2;2*1-3-5-6(7)4-2/h3-5H2,1-2H3;2*3-5H2,1-2H3.
What are the key properties of heptane-3,5-dione;bis(hexan-3-one)?
heptane-3,5-dione;bis(hexan-3-one) has a molecular weight of 328.49 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-3,5-dione;bis(hexan-3-one) is sourced from PubChem (CID 161435839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).