2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one

C17H38O4 — CID 178171776

IUPAC2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one
SMILESCC(C)(C)C.CC(C)=O.CCCCC[C@H](C)C(=O)O.CO
InChIInChI=1S/C8H16O2.C5H12.C3H6O.CH4O/c1-3-4-5-6-7(2)8(9)10;1-5(2,3)4;1-3(2)4;1-2/h7H,3-6H2,1-2H3,(H,9,10);1-4H3;1-2H3;2H,1H3/t7-;;;/m0.../s1
InChIKeyBQIWBJKGAWJUPX-QTPLPEIMSA-N
MW306.49 g/mol
LogP4.54
Rot. Bonds5

About 2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one

2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one (PubChem CID 178171776) has the molecular formula C17H38O4 and a molecular weight of 306.49 g/mol. Its IUPAC name is 2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one.

Molecular Properties

Compound Name2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one
PubChem CID178171776
Molecular FormulaC17H38O4
Molecular Weight306.49 g/mol
Exact Mass306.28
IUPAC Name2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one
SMILESCC(C)(C)C.CC(C)=O.CCCCC[C@H](C)C(=O)O.CO
InChIInChI=1S/C8H16O2.C5H12.C3H6O.CH4O/c1-3-4-5-6-7(2)8(9)10;1-5(2,3)4;1-3(2)4;1-2/h7H,3-6H2,1-2H3,(H,9,10);1-4H3;1-2H3;2H,1H3/t7-;;;/m0.../s1
InChIKeyBQIWBJKGAWJUPX-QTPLPEIMSA-N
XLogP4.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanol;2-methylheptanoic acid
CID 174821979
heptane;2-methylheptadecanoic acid
CID 175511035
2-methyloctanoic acid chloride
CID 86745562
2,11-dimethylhexadecanoic acid
CID 22251936
2,9,10-trimethyloctadecanoic acid
CID 14298664
calcium;hydride;2-methylhexanoic acid
CID 173227921
2,5-dimethylhexadecanoic acid
CID 22251811
9-(hydroxymethyl)-2-methyloctadecanoic acid
CID 54108308
(3R)-3-methyloctan-2-one
CID 158725350
6-amino-2-methylhexanoic acid;2-methylhexanoic acid
CID 157205316
2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine
CID 173165058
2-methylheptadecanoic acid;16-methylheptadecanoic acid
CID 158902500

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one?
The IUPAC name of 2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one (CID 178171776) is 2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one.
What is the SMILES notation for 2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one?
The canonical SMILES for 2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one is CC(C)(C)C.CC(C)=O.CCCCC[C@H](C)C(=O)O.CO.
What is the InChIKey of 2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one?
The InChIKey is BQIWBJKGAWJUPX-QTPLPEIMSA-N. The full InChI is InChI=1S/C8H16O2.C5H12.C3H6O.CH4O/c1-3-4-5-6-7(2)8(9)10;1-5(2,3)4;1-3(2)4;1-2/h7H,3-6H2,1-2H3,(H,9,10);1-4H3;1-2H3;2H,1H3/t7-;;;/m0.../s1.
What are the key properties of 2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one?
2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one has a molecular weight of 306.49 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one is sourced from PubChem (CID 178171776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).