7,7-dimethyloctanoic acid;triethyl(2-hydroxypropyl)azanium

C19H42NO3+ — CID 174894299

IUPAC7,7-dimethyloctanoic acid;triethyl(2-hydroxypropyl)azanium
SMILESCC(C)(C)CCCCCC(=O)O.CC[N+](CC)(CC)CC(C)O
InChIInChI=1S/C10H20O2.C9H22NO/c1-10(2,3)8-6-4-5-7-9(11)12;1-5-10(6-2,7-3)8-9(4)11/h4-8H2,1-3H3,(H,11,12);9,11H,5-8H2,1-4H3/q;+1
InChIKeyOSXQNJYCHFJYPS-UHFFFAOYSA-N
MW332.55 g/mol
LogP4.31
Rot. Bonds10

About 7,7-dimethyloctanoic acid;triethyl(2-hydroxypropyl)azanium

7,7-dimethyloctanoic acid;triethyl(2-hydroxypropyl)azanium (PubChem CID 174894299) has the molecular formula C19H42NO3+ and a molecular weight of 332.55 g/mol. Its IUPAC name is 7,7-dimethyloctanoic acid;triethyl(2-hydroxypropyl)azanium.

Molecular Properties

Compound Name7,7-dimethyloctanoic acid;triethyl(2-hydroxypropyl)azanium
PubChem CID174894299
Molecular FormulaC19H42NO3+
Molecular Weight332.55 g/mol
Exact Mass332.32
IUPAC Name7,7-dimethyloctanoic acid;triethyl(2-hydroxypropyl)azanium
SMILESCC(C)(C)CCCCCC(=O)O.CC[N+](CC)(CC)CC(C)O
InChIInChI=1S/C10H20O2.C9H22NO/c1-10(2,3)8-6-4-5-7-9(11)12;1-5-10(6-2,7-3)8-9(4)11/h4-8H2,1-3H3,(H,11,12);9,11H,5-8H2,1-4H3/q;+1
InChIKeyOSXQNJYCHFJYPS-UHFFFAOYSA-N
XLogP4.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.55
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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
6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron
CID 56841408
alumane;7,7-dimethyloctanoic acid
CID 174339298
7,7-dimethyloctanoic acid;platinum
CID 174840120
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 7,7-dimethyloctanoic acid;triethyl(2-hydroxypropyl)azanium?
The IUPAC name of 7,7-dimethyloctanoic acid;triethyl(2-hydroxypropyl)azanium (CID 174894299) is 7,7-dimethyloctanoic acid;triethyl(2-hydroxypropyl)azanium.
What is the SMILES notation for 7,7-dimethyloctanoic acid;triethyl(2-hydroxypropyl)azanium?
The canonical SMILES for 7,7-dimethyloctanoic acid;triethyl(2-hydroxypropyl)azanium is CC(C)(C)CCCCCC(=O)O.CC[N+](CC)(CC)CC(C)O.
What is the InChIKey of 7,7-dimethyloctanoic acid;triethyl(2-hydroxypropyl)azanium?
The InChIKey is OSXQNJYCHFJYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C9H22NO/c1-10(2,3)8-6-4-5-7-9(11)12;1-5-10(6-2,7-3)8-9(4)11/h4-8H2,1-3H3,(H,11,12);9,11H,5-8H2,1-4H3/q;+1.
What are the key properties of 7,7-dimethyloctanoic acid;triethyl(2-hydroxypropyl)azanium?
7,7-dimethyloctanoic acid;triethyl(2-hydroxypropyl)azanium has a molecular weight of 332.55 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyloctanoic acid;triethyl(2-hydroxypropyl)azanium is sourced from PubChem (CID 174894299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).