6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron

C19H38FeO4 — CID 56841408

IUPAC6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron
SMILESCC(C)(C)CCCCC(=O)O.CC(C)(C)CCCCCC(=O)O.[Fe]
InChIInChI=1S/C10H20O2.C9H18O2.Fe/c1-10(2,3)8-6-4-5-7-9(11)12;1-9(2,3)7-5-4-6-8(10)11;/h4-8H2,1-3H3,(H,11,12);4-7H2,1-3H3,(H,10,11);
InChIKeyMQRACIZSDZZLOU-UHFFFAOYSA-N
MW386.35 g/mol
LogP5.74
Rot. Bonds9

About 6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron

6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron (PubChem CID 56841408) has the molecular formula C19H38FeO4 and a molecular weight of 386.35 g/mol. Its IUPAC name is 6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron.

Molecular Properties

Compound Name6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron
PubChem CID56841408
Molecular FormulaC19H38FeO4
Molecular Weight386.35 g/mol
Exact Mass386.21
IUPAC Name6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron
SMILESCC(C)(C)CCCCC(=O)O.CC(C)(C)CCCCCC(=O)O.[Fe]
InChIInChI=1S/C10H20O2.C9H18O2.Fe/c1-10(2,3)8-6-4-5-7-9(11)12;1-9(2,3)7-5-4-6-8(10)11;/h4-8H2,1-3H3,(H,11,12);4-7H2,1-3H3,(H,10,11);
InChIKeyMQRACIZSDZZLOU-UHFFFAOYSA-N
XLogP5.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.35
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)
CID 56844010
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104
7,7-dimethyloctanoic acid;mercury
CID 159526990
7,7-dimethyloctanoic acid;hafnium
CID 174685338
alumane;7,7-dimethyloctanoic acid
CID 174339298
7,7-dimethyloctanoic acid;platinum
CID 174840120
calcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate
CID 172688261
6,6-dimethylheptanoic acid;7-methyloctanoic acid
CID 158485923
copper;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 91844645
cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid
CID 170846310
cobalt;7,7-dimethyloctanoic acid;7-methyloctanoic acid
CID 170845955
cobalt;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 170845954

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron?
The IUPAC name of 6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron (CID 56841408) is 6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron.
What is the SMILES notation for 6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron?
The canonical SMILES for 6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron is CC(C)(C)CCCCC(=O)O.CC(C)(C)CCCCCC(=O)O.[Fe].
What is the InChIKey of 6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron?
The InChIKey is MQRACIZSDZZLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C9H18O2.Fe/c1-10(2,3)8-6-4-5-7-9(11)12;1-9(2,3)7-5-4-6-8(10)11;/h4-8H2,1-3H3,(H,11,12);4-7H2,1-3H3,(H,10,11);.
What are the key properties of 6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron?
6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron has a molecular weight of 386.35 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron is sourced from PubChem (CID 56841408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).