hexanoic acid;2-methylpropan-2-ol

C10H22O3 — CID 161308342

IUPAChexanoic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.CCCCCC(=O)O
InChIInChI=1S/C6H12O2.C4H10O/c1-2-3-4-5-6(7)8;1-4(2,3)5/h2-5H2,1H3,(H,7,8);5H,1-3H3
InChIKeyVIODNXNRZMMYKS-UHFFFAOYSA-N
MW190.28 g/mol
LogP2.43
Rot. Bonds4

About hexanoic acid;2-methylpropan-2-ol

hexanoic acid;2-methylpropan-2-ol (PubChem CID 161308342) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is hexanoic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Namehexanoic acid;2-methylpropan-2-ol
PubChem CID161308342
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Namehexanoic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.CCCCCC(=O)O
InChIInChI=1S/C6H12O2.C4H10O/c1-2-3-4-5-6(7)8;1-4(2,3)5/h2-5H2,1H3,(H,7,8);5H,1-3H3
InChIKeyVIODNXNRZMMYKS-UHFFFAOYSA-N
XLogP2.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
butane;hexanoic acid
CID 87467677
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912

Frequently Asked Questions

What is the IUPAC name of hexanoic acid;2-methylpropan-2-ol?
The IUPAC name of hexanoic acid;2-methylpropan-2-ol (CID 161308342) is hexanoic acid;2-methylpropan-2-ol.
What is the SMILES notation for hexanoic acid;2-methylpropan-2-ol?
The canonical SMILES for hexanoic acid;2-methylpropan-2-ol is CC(C)(C)O.CCCCCC(=O)O.
What is the InChIKey of hexanoic acid;2-methylpropan-2-ol?
The InChIKey is VIODNXNRZMMYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C4H10O/c1-2-3-4-5-6(7)8;1-4(2,3)5/h2-5H2,1H3,(H,7,8);5H,1-3H3.
What are the key properties of hexanoic acid;2-methylpropan-2-ol?
hexanoic acid;2-methylpropan-2-ol has a molecular weight of 190.28 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoic acid;2-methylpropan-2-ol is sourced from PubChem (CID 161308342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).