hexanoic acid;3-methylbutan-2-ol

C11H24O3 — CID 87099302

IUPAChexanoic acid;3-methylbutan-2-ol
SMILESCC(C)C(C)O.CCCCCC(=O)O
InChIInChI=1S/C6H12O2.C5H12O/c1-2-3-4-5-6(7)8;1-4(2)5(3)6/h2-5H2,1H3,(H,7,8);4-6H,1-3H3
InChIKeyWIZLSKLEZZIXCP-UHFFFAOYSA-N
MW204.31 g/mol
LogP2.67
Rot. Bonds5

About hexanoic acid;3-methylbutan-2-ol

hexanoic acid;3-methylbutan-2-ol (PubChem CID 87099302) has the molecular formula C11H24O3 and a molecular weight of 204.31 g/mol. Its IUPAC name is hexanoic acid;3-methylbutan-2-ol.

Molecular Properties

Compound Namehexanoic acid;3-methylbutan-2-ol
PubChem CID87099302
Molecular FormulaC11H24O3
Molecular Weight204.31 g/mol
Exact Mass204.17
IUPAC Namehexanoic acid;3-methylbutan-2-ol
SMILESCC(C)C(C)O.CCCCCC(=O)O
InChIInChI=1S/C6H12O2.C5H12O/c1-2-3-4-5-6(7)8;1-4(2)5(3)6/h2-5H2,1H3,(H,7,8);4-6H,1-3H3
InChIKeyWIZLSKLEZZIXCP-UHFFFAOYSA-N
XLogP2.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 52.67
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

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alumane;tris(butan-2-ol);hexanoic acid
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docosanoic acid;1-sulfanylethanol
CID 159479410
docosanoic acid;tetradecane
CID 157248197
octadecanoic acid
CID 157075632
decanoic acid;heptanoic acid;nonanoic acid;octanoic acid
CID 163854999
hexadecane;hexadecanedioic acid
CID 159838474
decanoic acid;hexanedioic acid;nonanedioic acid
CID 161134683
bis(hexane);tetradecanoic acid
CID 173301731
henicosane;tetracontanoic acid
CID 175935348

Frequently Asked Questions

What is the IUPAC name of hexanoic acid;3-methylbutan-2-ol?
The IUPAC name of hexanoic acid;3-methylbutan-2-ol (CID 87099302) is hexanoic acid;3-methylbutan-2-ol.
What is the SMILES notation for hexanoic acid;3-methylbutan-2-ol?
The canonical SMILES for hexanoic acid;3-methylbutan-2-ol is CC(C)C(C)O.CCCCCC(=O)O.
What is the InChIKey of hexanoic acid;3-methylbutan-2-ol?
The InChIKey is WIZLSKLEZZIXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C5H12O/c1-2-3-4-5-6(7)8;1-4(2)5(3)6/h2-5H2,1H3,(H,7,8);4-6H,1-3H3.
What are the key properties of hexanoic acid;3-methylbutan-2-ol?
hexanoic acid;3-methylbutan-2-ol has a molecular weight of 204.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoic acid;3-methylbutan-2-ol is sourced from PubChem (CID 87099302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).