butanoic acid;pentane

C9H20O2 — CID 87072992

IUPACbutanoic acid;pentane
SMILESCCCC(=O)O.CCCCC
InChIInChI=1S/C5H12.C4H8O2/c1-3-5-4-2;1-2-3-4(5)6/h3-5H2,1-2H3;2-3H2,1H3,(H,5,6)
InChIKeyPNVKJHORIJXSJE-UHFFFAOYSA-N
MW160.26 g/mol
LogP3.07
Rot. Bonds4

About butanoic acid;pentane

butanoic acid;pentane (PubChem CID 87072992) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is butanoic acid;pentane.

Molecular Properties

Compound Namebutanoic acid;pentane
PubChem CID87072992
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Namebutanoic acid;pentane
SMILESCCCC(=O)O.CCCCC
InChIInChI=1S/C5H12.C4H8O2/c1-3-5-4-2;1-2-3-4(5)6/h3-5H2,1-2H3;2-3H2,1H3,(H,5,6)
InChIKeyPNVKJHORIJXSJE-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

butanoic acid;hexane
CID 173374540
butanoic acid;octakis(hexane)
CID 173316169
butanoic acid;dihydrochloride
CID 173423767
butanoic acid;mercury
CID 87059277
butanoic acid;zirconium
CID 87090666
dialuminum;butanoic acid
CID 175897781
butanoic acid;heptahydrofluoride
CID 172757824
butanoic acid;copper
CID 57425269
CID 87408506
CID 87408506
butanoic acid;praseodymium
CID 88777452
azane;butanoic acid
CID 175057491
CID 88693438
CID 88693438

Frequently Asked Questions

What is the IUPAC name of butanoic acid;pentane?
The IUPAC name of butanoic acid;pentane (CID 87072992) is butanoic acid;pentane.
What is the SMILES notation for butanoic acid;pentane?
The canonical SMILES for butanoic acid;pentane is CCCC(=O)O.CCCCC.
What is the InChIKey of butanoic acid;pentane?
The InChIKey is PNVKJHORIJXSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12.C4H8O2/c1-3-5-4-2;1-2-3-4(5)6/h3-5H2,1-2H3;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;pentane?
butanoic acid;pentane has a molecular weight of 160.26 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;pentane is sourced from PubChem (CID 87072992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).