butyl 2-methylpropanoate;2,2-dimethylhexanoic acid

C16H32O4 — CID 158280727

IUPACbutyl 2-methylpropanoate;2,2-dimethylhexanoic acid
SMILESCCCCC(C)(C)C(=O)O.CCCCOC(=O)C(C)C
InChIInChI=1S/2C8H16O2/c1-4-5-6-8(2,3)7(9)10;1-4-5-6-10-8(9)7(2)3/h4-6H2,1-3H3,(H,9,10);7H,4-6H2,1-3H3
InChIKeyGKEFWFSGQAPMQT-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.27
Rot. Bonds8

About butyl 2-methylpropanoate;2,2-dimethylhexanoic acid

butyl 2-methylpropanoate;2,2-dimethylhexanoic acid (PubChem CID 158280727) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is butyl 2-methylpropanoate;2,2-dimethylhexanoic acid.

Molecular Properties

Compound Namebutyl 2-methylpropanoate;2,2-dimethylhexanoic acid
PubChem CID158280727
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Namebutyl 2-methylpropanoate;2,2-dimethylhexanoic acid
SMILESCCCCC(C)(C)C(=O)O.CCCCOC(=O)C(C)C
InChIInChI=1S/2C8H16O2/c1-4-5-6-8(2,3)7(9)10;1-4-5-6-10-8(9)7(2)3/h4-6H2,1-3H3,(H,9,10);7H,4-6H2,1-3H3
InChIKeyGKEFWFSGQAPMQT-UHFFFAOYSA-N
XLogP4.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-methylpropanoate;2-methylpropane
CID 157176975
2,2-dimethylhexanoic acid;hydrochloride
CID 87873074
2-aminoethyl 2-methylpropanoate;butyl 2-methylpropanoate
CID 159728832
2,2-dimethyldocosanoic acid
CID 23471202
4-[2-(2-butoxyethoxy)ethoxy]-2,2-dimethylbutanoic acid
CID 104565005
tris(2,2-dimethyldecanoic acid);neodymium
CID 162514792
2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid
CID 157049579
4-butoxy-2,2-dimethyl-4-oxo-3-sulfobutanoic acid
CID 91027930
magnesium;2,2-dimethyloctanoic acid;hydride
CID 173414745
dibutyl 2-butyl-2-propan-2-ylpropanedioate
CID 57179472
7-methoxy-2,2-dimethylundecanoic acid
CID 88582161
hexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid
CID 175941066

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylpropanoate;2,2-dimethylhexanoic acid?
The IUPAC name of butyl 2-methylpropanoate;2,2-dimethylhexanoic acid (CID 158280727) is butyl 2-methylpropanoate;2,2-dimethylhexanoic acid.
What is the SMILES notation for butyl 2-methylpropanoate;2,2-dimethylhexanoic acid?
The canonical SMILES for butyl 2-methylpropanoate;2,2-dimethylhexanoic acid is CCCCC(C)(C)C(=O)O.CCCCOC(=O)C(C)C.
What is the InChIKey of butyl 2-methylpropanoate;2,2-dimethylhexanoic acid?
The InChIKey is GKEFWFSGQAPMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H16O2/c1-4-5-6-8(2,3)7(9)10;1-4-5-6-10-8(9)7(2)3/h4-6H2,1-3H3,(H,9,10);7H,4-6H2,1-3H3.
What are the key properties of butyl 2-methylpropanoate;2,2-dimethylhexanoic acid?
butyl 2-methylpropanoate;2,2-dimethylhexanoic acid has a molecular weight of 288.43 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylpropanoate;2,2-dimethylhexanoic acid is sourced from PubChem (CID 158280727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).