butanoic acid;cyclohexane;propan-2-ol

C13H28O3 — CID 70428502

IUPACbutanoic acid;cyclohexane;propan-2-ol
SMILESC1CCCCC1.CC(C)O.CCCC(=O)O
InChIInChI=1S/C6H12.C4H8O2.C3H8O/c1-2-4-6-5-3-1;1-2-3-4(5)6;1-3(2)4/h1-6H2;2-3H2,1H3,(H,5,6);3-4H,1-2H3
InChIKeyNHPDLWZZKPNKEU-UHFFFAOYSA-N
MW232.36 g/mol
LogP3.60
Rot. Bonds2

About butanoic acid;cyclohexane;propan-2-ol

butanoic acid;cyclohexane;propan-2-ol (PubChem CID 70428502) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is butanoic acid;cyclohexane;propan-2-ol.

Molecular Properties

Compound Namebutanoic acid;cyclohexane;propan-2-ol
PubChem CID70428502
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Namebutanoic acid;cyclohexane;propan-2-ol
SMILESC1CCCCC1.CC(C)O.CCCC(=O)O
InChIInChI=1S/C6H12.C4H8O2.C3H8O/c1-2-4-6-5-3-1;1-2-3-4(5)6;1-3(2)4/h1-6H2;2-3H2,1H3,(H,5,6);3-4H,1-2H3
InChIKeyNHPDLWZZKPNKEU-UHFFFAOYSA-N
XLogP3.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of butanoic acid;cyclohexane;propan-2-ol?
The IUPAC name of butanoic acid;cyclohexane;propan-2-ol (CID 70428502) is butanoic acid;cyclohexane;propan-2-ol.
What is the SMILES notation for butanoic acid;cyclohexane;propan-2-ol?
The canonical SMILES for butanoic acid;cyclohexane;propan-2-ol is C1CCCCC1.CC(C)O.CCCC(=O)O.
What is the InChIKey of butanoic acid;cyclohexane;propan-2-ol?
The InChIKey is NHPDLWZZKPNKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.C4H8O2.C3H8O/c1-2-4-6-5-3-1;1-2-3-4(5)6;1-3(2)4/h1-6H2;2-3H2,1H3,(H,5,6);3-4H,1-2H3.
What are the key properties of butanoic acid;cyclohexane;propan-2-ol?
butanoic acid;cyclohexane;propan-2-ol has a molecular weight of 232.36 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;cyclohexane;propan-2-ol is sourced from PubChem (CID 70428502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).