6,6-dimethylheptanoic acid;7-methyloctanoic acid

C18H36O4 — CID 158485923

IUPAC6,6-dimethylheptanoic acid;7-methyloctanoic acid
SMILESCC(C)(C)CCCCC(=O)O.CC(C)CCCCCC(=O)O
InChIInChI=1S/2C9H18O2/c1-9(2,3)7-5-4-6-8(10)11;1-8(2)6-4-3-5-7-9(10)11/h4-7H2,1-3H3,(H,10,11);8H,3-7H2,1-2H3,(H,10,11)
InChIKeyHICDAGAAQUCIRB-UHFFFAOYSA-N
MW316.48 g/mol
LogP5.36
Rot. Bonds10

About 6,6-dimethylheptanoic acid;7-methyloctanoic acid

6,6-dimethylheptanoic acid;7-methyloctanoic acid (PubChem CID 158485923) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is 6,6-dimethylheptanoic acid;7-methyloctanoic acid.

Molecular Properties

Compound Name6,6-dimethylheptanoic acid;7-methyloctanoic acid
PubChem CID158485923
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name6,6-dimethylheptanoic acid;7-methyloctanoic acid
SMILESCC(C)(C)CCCCC(=O)O.CC(C)CCCCCC(=O)O
InChIInChI=1S/2C9H18O2/c1-9(2,3)7-5-4-6-8(10)11;1-8(2)6-4-3-5-7-9(10)11/h4-7H2,1-3H3,(H,10,11);8H,3-7H2,1-2H3,(H,10,11)
InChIKeyHICDAGAAQUCIRB-UHFFFAOYSA-N
XLogP5.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

copper;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 91844645
cobalt;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 170845954
cobalt;7,7-dimethyloctanoic acid;7-methyloctanoic acid
CID 170845955
cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid
CID 170846310
7,7,14-trimethylpentadecanoic acid
CID 91490028
16-methylheptadecanoic acid
CID 87200881
7,7-dimethyloctanoic acid;platinum
CID 174840120
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
7,7-dimethyloctanoic acid;hafnium
CID 174685338

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethylheptanoic acid;7-methyloctanoic acid?
The IUPAC name of 6,6-dimethylheptanoic acid;7-methyloctanoic acid (CID 158485923) is 6,6-dimethylheptanoic acid;7-methyloctanoic acid.
What is the SMILES notation for 6,6-dimethylheptanoic acid;7-methyloctanoic acid?
The canonical SMILES for 6,6-dimethylheptanoic acid;7-methyloctanoic acid is CC(C)(C)CCCCC(=O)O.CC(C)CCCCCC(=O)O.
What is the InChIKey of 6,6-dimethylheptanoic acid;7-methyloctanoic acid?
The InChIKey is HICDAGAAQUCIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H18O2/c1-9(2,3)7-5-4-6-8(10)11;1-8(2)6-4-3-5-7-9(10)11/h4-7H2,1-3H3,(H,10,11);8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 6,6-dimethylheptanoic acid;7-methyloctanoic acid?
6,6-dimethylheptanoic acid;7-methyloctanoic acid has a molecular weight of 316.48 g/mol, XLogP of 5.36, 10 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-methyloctanoic acid is sourced from PubChem (CID 158485923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).