hexanoic acid;oxirane

C8H16O3 — CID 159231946

IUPAChexanoic acid;oxirane
SMILESC1CO1.CCCCCC(=O)O
InChIInChI=1S/C6H12O2.C2H4O/c1-2-3-4-5-6(7)8;1-2-3-1/h2-5H2,1H3,(H,7,8);1-2H2
InChIKeyKTAAJOHREIVSFD-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.67
Rot. Bonds4

About hexanoic acid;oxirane

hexanoic acid;oxirane (PubChem CID 159231946) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is hexanoic acid;oxirane.

Molecular Properties

Compound Namehexanoic acid;oxirane
PubChem CID159231946
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Namehexanoic acid;oxirane
SMILESC1CO1.CCCCCC(=O)O
InChIInChI=1S/C6H12O2.C2H4O/c1-2-3-4-5-6(7)8;1-2-3-1/h2-5H2,1H3,(H,7,8);1-2H2
InChIKeyKTAAJOHREIVSFD-UHFFFAOYSA-N
XLogP1.67
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dioxane;undecanoic acid
CID 174785577
dioxane;tridecanoic acid
CID 174785517
dodecanoic acid;2-methyloxirane;oxirane
CID 6453615
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
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;oxirane?
The IUPAC name of hexanoic acid;oxirane (CID 159231946) is hexanoic acid;oxirane.
What is the SMILES notation for hexanoic acid;oxirane?
The canonical SMILES for hexanoic acid;oxirane is C1CO1.CCCCCC(=O)O.
What is the InChIKey of hexanoic acid;oxirane?
The InChIKey is KTAAJOHREIVSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C2H4O/c1-2-3-4-5-6(7)8;1-2-3-1/h2-5H2,1H3,(H,7,8);1-2H2.
What are the key properties of hexanoic acid;oxirane?
hexanoic acid;oxirane has a molecular weight of 160.21 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoic acid;oxirane is sourced from PubChem (CID 159231946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).