butanoic acid;butan-1-ol;pentanoic acid;pentan-1-ol

C18H40O6 — CID 161057426

IUPACbutanoic acid;butan-1-ol;pentanoic acid;pentan-1-ol
SMILESCCCC(=O)O.CCCCC(=O)O.CCCCCO.CCCCO
InChIInChI=1S/C5H10O2.C5H12O.C4H8O2.C4H10O/c1-2-3-4-5(6)7;1-2-3-4-5-6;1-2-3-4(5)6;1-2-3-4-5/h2-4H2,1H3,(H,6,7);6H,2-5H2,1H3;2-3H2,1H3,(H,5,6);5H,2-4H2,1H3
InChIKeyUCYAJJFMERNLBK-UHFFFAOYSA-N
MW352.51 g/mol
LogP4.08
Rot. Bonds10

About butanoic acid;butan-1-ol;pentanoic acid;pentan-1-ol

butanoic acid;butan-1-ol;pentanoic acid;pentan-1-ol (PubChem CID 161057426) has the molecular formula C18H40O6 and a molecular weight of 352.51 g/mol. Its IUPAC name is butanoic acid;butan-1-ol;pentanoic acid;pentan-1-ol.

Molecular Properties

Compound Namebutanoic acid;butan-1-ol;pentanoic acid;pentan-1-ol
PubChem CID161057426
Molecular FormulaC18H40O6
Molecular Weight352.51 g/mol
Exact Mass352.28
IUPAC Namebutanoic acid;butan-1-ol;pentanoic acid;pentan-1-ol
SMILESCCCC(=O)O.CCCCC(=O)O.CCCCCO.CCCCO
InChIInChI=1S/C5H10O2.C5H12O.C4H8O2.C4H10O/c1-2-3-4-5(6)7;1-2-3-4-5-6;1-2-3-4(5)6;1-2-3-4-5/h2-4H2,1H3,(H,6,7);6H,2-5H2,1H3;2-3H2,1H3,(H,5,6);5H,2-4H2,1H3
InChIKeyUCYAJJFMERNLBK-UHFFFAOYSA-N
XLogP4.08
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butane-1,4-diol;butanoic acid
CID 86642179
dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
dodecane-1,12-diol;dodecanoic acid
CID 87364102
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
butan-1-ol;octadecanoic acid;zirconium
CID 141168170
butanedioic acid;octadecan-1-ol
CID 174509049
butan-1-ol;decanedioic acid
CID 174423562
pentanoic acid;propan-1-ol
CID 87061359
butanoic acid;hexane
CID 173374540
butanoic acid;octakis(hexane)
CID 173316169
5-aminopentan-1-ol;octanoic acid
CID 21259313

Frequently Asked Questions

What is the IUPAC name of butanoic acid;butan-1-ol;pentanoic acid;pentan-1-ol?
The IUPAC name of butanoic acid;butan-1-ol;pentanoic acid;pentan-1-ol (CID 161057426) is butanoic acid;butan-1-ol;pentanoic acid;pentan-1-ol.
What is the SMILES notation for butanoic acid;butan-1-ol;pentanoic acid;pentan-1-ol?
The canonical SMILES for butanoic acid;butan-1-ol;pentanoic acid;pentan-1-ol is CCCC(=O)O.CCCCC(=O)O.CCCCCO.CCCCO.
What is the InChIKey of butanoic acid;butan-1-ol;pentanoic acid;pentan-1-ol?
The InChIKey is UCYAJJFMERNLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C5H12O.C4H8O2.C4H10O/c1-2-3-4-5(6)7;1-2-3-4-5-6;1-2-3-4(5)6;1-2-3-4-5/h2-4H2,1H3,(H,6,7);6H,2-5H2,1H3;2-3H2,1H3,(H,5,6);5H,2-4H2,1H3.
What are the key properties of butanoic acid;butan-1-ol;pentanoic acid;pentan-1-ol?
butanoic acid;butan-1-ol;pentanoic acid;pentan-1-ol has a molecular weight of 352.51 g/mol, XLogP of 4.08, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;butan-1-ol;pentanoic acid;pentan-1-ol is sourced from PubChem (CID 161057426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).