decane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione

C41H74O8 — CID 91087282

IUPACdecane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione
SMILESCC(=O)CCCCC(C)=O.CCCC(=O)CCC(=O)CCC.CCCC(=O)CCCC(=O)CCC.CCCC(=O)CCCCC(=O)CCC
InChIInChI=1S/C12H22O2.C11H20O2.C10H18O2.C8H14O2/c1-3-7-11(13)9-5-6-10-12(14)8-4-2;1-3-6-10(12)8-5-9-11(13)7-4-2;1-3-5-9(11)7-8-10(12)6-4-2;1-7(9)5-3-4-6-8(2)10/h3-10H2,1-2H3;3-9H2,1-2H3;3-8H2,1-2H3;3-6H2,1-2H3
InChIKeyBOVSIEYQOHSKFM-UHFFFAOYSA-N
MW695.03 g/mol
LogP10.41
Rot. Bonds29

About decane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione

decane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione (PubChem CID 91087282) has the molecular formula C41H74O8 and a molecular weight of 695.03 g/mol. Its IUPAC name is decane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione.

Molecular Properties

Compound Namedecane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione
PubChem CID91087282
Molecular FormulaC41H74O8
Molecular Weight695.03 g/mol
Exact Mass694.54
IUPAC Namedecane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione
SMILESCC(=O)CCCCC(C)=O.CCCC(=O)CCC(=O)CCC.CCCC(=O)CCCC(=O)CCC.CCCC(=O)CCCCC(=O)CCC
InChIInChI=1S/C12H22O2.C11H20O2.C10H18O2.C8H14O2/c1-3-7-11(13)9-5-6-10-12(14)8-4-2;1-3-6-10(12)8-5-9-11(13)7-4-2;1-3-5-9(11)7-8-10(12)6-4-2;1-7(9)5-3-4-6-8(2)10/h3-10H2,1-2H3;3-9H2,1-2H3;3-8H2,1-2H3;3-6H2,1-2H3
InChIKeyBOVSIEYQOHSKFM-UHFFFAOYSA-N
XLogP10.41
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.03
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze decane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione with MolForge

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Related Compounds

nonadecane-2,6,10,14,18-pentone
CID 539058
tricosane-2,6,10,14,18,22-hexone
CID 537144
pentadecane-2,7-dione
CID 15360002
tridecane-4,10-dione
CID 158766358
heptadecane-2,5,8,11-tetrone
CID 12716046
sodium;hydride;tetradecane-2,5,8,11-tetrone
CID 174954679
tridecane-4,9-dione
CID 166698782
tridecane-2,6,8-trione
CID 154620495
pentadecane-2,7,13-trione
CID 154620463
4,9-dioxodecanoic acid
CID 87255764
icosane-4,15-dione
CID 123287171
octadecan-4-one
CID 551672

Frequently Asked Questions

What is the IUPAC name of decane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione?
The IUPAC name of decane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione (CID 91087282) is decane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione.
What is the SMILES notation for decane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione?
The canonical SMILES for decane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione is CC(=O)CCCCC(C)=O.CCCC(=O)CCC(=O)CCC.CCCC(=O)CCCC(=O)CCC.CCCC(=O)CCCCC(=O)CCC.
What is the InChIKey of decane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione?
The InChIKey is BOVSIEYQOHSKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C11H20O2.C10H18O2.C8H14O2/c1-3-7-11(13)9-5-6-10-12(14)8-4-2;1-3-6-10(12)8-5-9-11(13)7-4-2;1-3-5-9(11)7-8-10(12)6-4-2;1-7(9)5-3-4-6-8(2)10/h3-10H2,1-2H3;3-9H2,1-2H3;3-8H2,1-2H3;3-6H2,1-2H3.
What are the key properties of decane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione?
decane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione has a molecular weight of 695.03 g/mol, XLogP of 10.41, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for decane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione is sourced from PubChem (CID 91087282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).