pentanoic acid;propan-1-ol

C8H18O3 — CID 87061359

IUPACpentanoic acid;propan-1-ol
SMILESCCCCC(=O)O.CCCO
InChIInChI=1S/C5H10O2.C3H8O/c1-2-3-4-5(6)7;1-2-3-4/h2-4H2,1H3,(H,6,7);4H,2-3H2,1H3
InChIKeyMGJUKPMGUHIMTR-UHFFFAOYSA-N
MW162.23 g/mol
LogP1.65
Rot. Bonds4

About pentanoic acid;propan-1-ol

pentanoic acid;propan-1-ol (PubChem CID 87061359) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is pentanoic acid;propan-1-ol.

Molecular Properties

Compound Namepentanoic acid;propan-1-ol
PubChem CID87061359
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Namepentanoic acid;propan-1-ol
SMILESCCCCC(=O)O.CCCO
InChIInChI=1S/C5H10O2.C3H8O/c1-2-3-4-5(6)7;1-2-3-4/h2-4H2,1H3,(H,6,7);4H,2-3H2,1H3
InChIKeyMGJUKPMGUHIMTR-UHFFFAOYSA-N
XLogP1.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of pentanoic acid;propan-1-ol?
The IUPAC name of pentanoic acid;propan-1-ol (CID 87061359) is pentanoic acid;propan-1-ol.
What is the SMILES notation for pentanoic acid;propan-1-ol?
The canonical SMILES for pentanoic acid;propan-1-ol is CCCCC(=O)O.CCCO.
What is the InChIKey of pentanoic acid;propan-1-ol?
The InChIKey is MGJUKPMGUHIMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C3H8O/c1-2-3-4-5(6)7;1-2-3-4/h2-4H2,1H3,(H,6,7);4H,2-3H2,1H3.
What are the key properties of pentanoic acid;propan-1-ol?
pentanoic acid;propan-1-ol has a molecular weight of 162.23 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentanoic acid;propan-1-ol is sourced from PubChem (CID 87061359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).