ethane;2-methylbutanoic acid

C7H16O2 — CID 87621166

IUPACethane;2-methylbutanoic acid
SMILESCC.CCC(C)C(=O)O
InChIInChI=1S/C5H10O2.C2H6/c1-3-4(2)5(6)7;1-2/h4H,3H2,1-2H3,(H,6,7);1-2H3
InChIKeyFIDJKKHFIICXGP-UHFFFAOYSA-N
MW132.20 g/mol
LogP2.14
Rot. Bonds2

About ethane;2-methylbutanoic acid

ethane;2-methylbutanoic acid (PubChem CID 87621166) has the molecular formula C7H16O2 and a molecular weight of 132.20 g/mol. Its IUPAC name is ethane;2-methylbutanoic acid.

Molecular Properties

Compound Nameethane;2-methylbutanoic acid
PubChem CID87621166
Molecular FormulaC7H16O2
Molecular Weight132.20 g/mol
Exact Mass132.12
IUPAC Nameethane;2-methylbutanoic acid
SMILESCC.CCC(C)C(=O)O
InChIInChI=1S/C5H10O2.C2H6/c1-3-4(2)5(6)7;1-2/h4H,3H2,1-2H3,(H,6,7);1-2H3
InChIKeyFIDJKKHFIICXGP-UHFFFAOYSA-N
XLogP2.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.20
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methane;(2S)-2-methylbutanoic acid
CID 159302978
iron;2-methylbutanoic acid
CID 175205801
bis(2-methylbutanoic acid);nickel
CID 170549792
CID 88513173
CID 88513173
ethane;ethenyl acetate;2-methylbutanoic acid
CID 174248174
methyl butanoate;2-methylbutanoic acid
CID 87240757
(2R)-2-methylbutanoic acid;2-methyloxetane
CID 70383358
ethane;2-ethylbutanoic acid
CID 142229949
(2R,4S,6S,8S)-2,4,6,8-tetramethyldecanoic acid
CID 163059027
1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylic acid
CID 123247671
2,4,6,8-tetramethyldecanoic acid
CID 5312348
2-(2-methylbutanoylamino)propanoic acid
CID 14758658

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbutanoic acid?
The IUPAC name of ethane;2-methylbutanoic acid (CID 87621166) is ethane;2-methylbutanoic acid.
What is the SMILES notation for ethane;2-methylbutanoic acid?
The canonical SMILES for ethane;2-methylbutanoic acid is CC.CCC(C)C(=O)O.
What is the InChIKey of ethane;2-methylbutanoic acid?
The InChIKey is FIDJKKHFIICXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C2H6/c1-3-4(2)5(6)7;1-2/h4H,3H2,1-2H3,(H,6,7);1-2H3.
What are the key properties of ethane;2-methylbutanoic acid?
ethane;2-methylbutanoic acid has a molecular weight of 132.20 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbutanoic acid is sourced from PubChem (CID 87621166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).