hexadecane-3,6-dione

C16H30O2 — CID 154449726

IUPAChexadecane-3,6-dione
SMILESCCCCCCCCCCC(=O)CCC(=O)CC
InChIInChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-16(18)14-13-15(17)4-2/h3-14H2,1-2H3
InChIKeyJRZVYBMKJJZHNK-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.85
Rot. Bonds13

About hexadecane-3,6-dione

hexadecane-3,6-dione (PubChem CID 154449726) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is hexadecane-3,6-dione.

Molecular Properties

Compound Namehexadecane-3,6-dione
PubChem CID154449726
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Namehexadecane-3,6-dione
SMILESCCCCCCCCCCC(=O)CCC(=O)CC
InChIInChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-16(18)14-13-15(17)4-2/h3-14H2,1-2H3
InChIKeyJRZVYBMKJJZHNK-UHFFFAOYSA-N
XLogP4.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze hexadecane-3,6-dione 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

tetracosane-3,13-dione
CID 143607999
decan-3-one;hydrochloride
CID 22446547
decan-4-one;heptan-3-one
CID 158463149
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
nonatriacontane-8,29-dione
CID 150237018
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
dodecan-5-one
CID 29771
N-methylmethanamine;octan-3-one
CID 174828538

Frequently Asked Questions

What is the IUPAC name of hexadecane-3,6-dione?
The IUPAC name of hexadecane-3,6-dione (CID 154449726) is hexadecane-3,6-dione.
What is the SMILES notation for hexadecane-3,6-dione?
The canonical SMILES for hexadecane-3,6-dione is CCCCCCCCCCC(=O)CCC(=O)CC.
What is the InChIKey of hexadecane-3,6-dione?
The InChIKey is JRZVYBMKJJZHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-16(18)14-13-15(17)4-2/h3-14H2,1-2H3.
What are the key properties of hexadecane-3,6-dione?
hexadecane-3,6-dione has a molecular weight of 254.41 g/mol, XLogP of 4.85, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecane-3,6-dione is sourced from PubChem (CID 154449726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).