acetic acid;5,7,7-trimethyloctanoic acid

C13H26O4 — CID 162192888

IUPACacetic acid;5,7,7-trimethyloctanoic acid
SMILESCC(=O)O.CC(CCCC(=O)O)CC(C)(C)C
InChIInChI=1S/C11H22O2.C2H4O2/c1-9(8-11(2,3)4)6-5-7-10(12)13;1-2(3)4/h9H,5-8H2,1-4H3,(H,12,13);1H3,(H,3,4)
InChIKeyZQNXHARPQOFTQK-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.40
Rot. Bonds5

About acetic acid;5,7,7-trimethyloctanoic acid

acetic acid;5,7,7-trimethyloctanoic acid (PubChem CID 162192888) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is acetic acid;5,7,7-trimethyloctanoic acid.

Molecular Properties

Compound Nameacetic acid;5,7,7-trimethyloctanoic acid
PubChem CID162192888
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Nameacetic acid;5,7,7-trimethyloctanoic acid
SMILESCC(=O)O.CC(CCCC(=O)O)CC(C)(C)C
InChIInChI=1S/C11H22O2.C2H4O2/c1-9(8-11(2,3)4)6-5-7-10(12)13;1-2(3)4/h9H,5-8H2,1-4H3,(H,12,13);1H3,(H,3,4)
InChIKeyZQNXHARPQOFTQK-UHFFFAOYSA-N
XLogP3.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

9-hydroxy-5,9-dimethyldecanoic acid
CID 170558406
9-methyldecanoic acid;3,5,5-trimethylhexyl acetate
CID 175834338
2,2,4,8,10,10-hexamethylundecane
CID 54023173
12,14,14-trimethyl-9-(3,5,5-trimethylhexoxycarbonyl)pentadecanoic acid
CID 87137204
3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid
CID 122011161
8,8,8-trifluoro-5-methyloctanoic acid
CID 87995359
19-methylheptatriacontanedioic acid
CID 141009772
manganese;3,5,5-trimethylhexanoic acid
CID 170844741
3,5,5-trimethylhexanoic acid;zirconium
CID 174506676
(4R)-2,2,4,8-tetramethylnonane
CID 140612986
acetic acid;2,2,4-trimethylpentane;hydrate
CID 159555520
5-chlorohexanoic acid
CID 18541668

Frequently Asked Questions

What is the IUPAC name of acetic acid;5,7,7-trimethyloctanoic acid?
The IUPAC name of acetic acid;5,7,7-trimethyloctanoic acid (CID 162192888) is acetic acid;5,7,7-trimethyloctanoic acid.
What is the SMILES notation for acetic acid;5,7,7-trimethyloctanoic acid?
The canonical SMILES for acetic acid;5,7,7-trimethyloctanoic acid is CC(=O)O.CC(CCCC(=O)O)CC(C)(C)C.
What is the InChIKey of acetic acid;5,7,7-trimethyloctanoic acid?
The InChIKey is ZQNXHARPQOFTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2.C2H4O2/c1-9(8-11(2,3)4)6-5-7-10(12)13;1-2(3)4/h9H,5-8H2,1-4H3,(H,12,13);1H3,(H,3,4).
What are the key properties of acetic acid;5,7,7-trimethyloctanoic acid?
acetic acid;5,7,7-trimethyloctanoic acid has a molecular weight of 246.35 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5,7,7-trimethyloctanoic acid is sourced from PubChem (CID 162192888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).