12-ethyltetradecane-6,7-dione

C16H30O2 — CID 87921559

IUPAC12-ethyltetradecane-6,7-dione
SMILESCCCCCC(=O)C(=O)CCCCC(CC)CC
InChIInChI=1S/C16H30O2/c1-4-7-8-12-15(17)16(18)13-10-9-11-14(5-2)6-3/h14H,4-13H2,1-3H3
InChIKeyFUEMVMHNAMFTGW-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.70
Rot. Bonds12

About 12-ethyltetradecane-6,7-dione

12-ethyltetradecane-6,7-dione (PubChem CID 87921559) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 12-ethyltetradecane-6,7-dione.

Molecular Properties

Compound Name12-ethyltetradecane-6,7-dione
PubChem CID87921559
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name12-ethyltetradecane-6,7-dione
SMILESCCCCCC(=O)C(=O)CCCCC(CC)CC
InChIInChI=1S/C16H30O2/c1-4-7-8-12-15(17)16(18)13-10-9-11-14(5-2)6-3/h14H,4-13H2,1-3H3
InChIKeyFUEMVMHNAMFTGW-UHFFFAOYSA-N
XLogP4.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

sodium 9-ethyloctadecanoate
CID 23382374
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689
octadecane-9,10-dione
CID 10902085
3-ethylpentacosane
CID 22224239
3-ethylicosane
CID 528487
nonatriacontane-16,17-dione
CID 175447711
3-ethyloctane;propane
CID 143682929
ethane;3-ethylundecane
CID 144815521
3,6-diethylundecane
CID 22051817
23-dodecylpentatriacontan-12-one
CID 140659228
4-ethylnonanethioic S-acid
CID 57093694

Frequently Asked Questions

What is the IUPAC name of 12-ethyltetradecane-6,7-dione?
The IUPAC name of 12-ethyltetradecane-6,7-dione (CID 87921559) is 12-ethyltetradecane-6,7-dione.
What is the SMILES notation for 12-ethyltetradecane-6,7-dione?
The canonical SMILES for 12-ethyltetradecane-6,7-dione is CCCCCC(=O)C(=O)CCCCC(CC)CC.
What is the InChIKey of 12-ethyltetradecane-6,7-dione?
The InChIKey is FUEMVMHNAMFTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-4-7-8-12-15(17)16(18)13-10-9-11-14(5-2)6-3/h14H,4-13H2,1-3H3.
What are the key properties of 12-ethyltetradecane-6,7-dione?
12-ethyltetradecane-6,7-dione has a molecular weight of 254.41 g/mol, XLogP of 4.70, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyltetradecane-6,7-dione is sourced from PubChem (CID 87921559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).