butyl 2-methylpropanoate;2-methylpropane

C12H26O2 — CID 157176975

IUPACbutyl 2-methylpropanoate;2-methylpropane
SMILESCC(C)C.CCCCOC(=O)C(C)C
InChIInChI=1S/C8H16O2.C4H10/c1-4-5-6-10-8(9)7(2)3;1-4(2)3/h7H,4-6H2,1-3H3;4H,1-3H3
InChIKeyAOCWNFJKQITNHS-UHFFFAOYSA-N
MW202.34 g/mol
LogP3.65
Rot. Bonds4

About butyl 2-methylpropanoate;2-methylpropane

butyl 2-methylpropanoate;2-methylpropane (PubChem CID 157176975) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is butyl 2-methylpropanoate;2-methylpropane.

Molecular Properties

Compound Namebutyl 2-methylpropanoate;2-methylpropane
PubChem CID157176975
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Namebutyl 2-methylpropanoate;2-methylpropane
SMILESCC(C)C.CCCCOC(=O)C(C)C
InChIInChI=1S/C8H16O2.C4H10/c1-4-5-6-10-8(9)7(2)3;1-4(2)3/h7H,4-6H2,1-3H3;4H,1-3H3
InChIKeyAOCWNFJKQITNHS-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl 2-methylpropanoate;butyl 2-methylpropanoate
CID 159728832
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
butyl 2-methylpropanoate;2,2-dimethylhexanoic acid
CID 158280727
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400
3-aminopropyl 2-methylpropanoate
CID 59078098
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
2-hexoxyethyl 2-methylpropanoate
CID 88618751
butyl 2-acetyl-3-oxobutanoate
CID 4571459
[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl] 2-methylpropanoate
CID 58579153
6-methoxyhexyl 2-methylpropanoate
CID 135199835
8-aminooctyl 2-methylpropanoate
CID 88886116
16-hydroxyhexadecyl 2-methylpropanoate
CID 134918438

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylpropanoate;2-methylpropane?
The IUPAC name of butyl 2-methylpropanoate;2-methylpropane (CID 157176975) is butyl 2-methylpropanoate;2-methylpropane.
What is the SMILES notation for butyl 2-methylpropanoate;2-methylpropane?
The canonical SMILES for butyl 2-methylpropanoate;2-methylpropane is CC(C)C.CCCCOC(=O)C(C)C.
What is the InChIKey of butyl 2-methylpropanoate;2-methylpropane?
The InChIKey is AOCWNFJKQITNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C4H10/c1-4-5-6-10-8(9)7(2)3;1-4(2)3/h7H,4-6H2,1-3H3;4H,1-3H3.
What are the key properties of butyl 2-methylpropanoate;2-methylpropane?
butyl 2-methylpropanoate;2-methylpropane has a molecular weight of 202.34 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylpropanoate;2-methylpropane is sourced from PubChem (CID 157176975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).