hexanoic acid;1,4-xylene

C14H22O2 — CID 23205671

IUPAChexanoic acid;1,4-xylene
SMILESCCCCCC(=O)O.Cc1ccc(C)cc1
InChIInChI=1S/C8H10.C6H12O2/c1-7-3-5-8(2)6-4-7;1-2-3-4-5-6(7)8/h3-6H,1-2H3;2-5H2,1H3,(H,7,8)
InChIKeyNFJAJNYDSPWRME-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.95
Rot. Bonds4

About hexanoic acid;1,4-xylene

hexanoic acid;1,4-xylene (PubChem CID 23205671) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is hexanoic acid;1,4-xylene.

Molecular Properties

Compound Namehexanoic acid;1,4-xylene
PubChem CID23205671
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namehexanoic acid;1,4-xylene
SMILESCCCCCC(=O)O.Cc1ccc(C)cc1
InChIInChI=1S/C8H10.C6H12O2/c1-7-3-5-8(2)6-4-7;1-2-3-4-5-6(7)8/h3-6H,1-2H3;2-5H2,1H3,(H,7,8)
InChIKeyNFJAJNYDSPWRME-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dodecanedioic acid;1,4-xylene
CID 66586315
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
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;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
butane;hexanoic acid
CID 87467677
bis(decanoic acid);bis(octanoic acid)
CID 160578094

Frequently Asked Questions

What is the IUPAC name of hexanoic acid;1,4-xylene?
The IUPAC name of hexanoic acid;1,4-xylene (CID 23205671) is hexanoic acid;1,4-xylene.
What is the SMILES notation for hexanoic acid;1,4-xylene?
The canonical SMILES for hexanoic acid;1,4-xylene is CCCCCC(=O)O.Cc1ccc(C)cc1.
What is the InChIKey of hexanoic acid;1,4-xylene?
The InChIKey is NFJAJNYDSPWRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C6H12O2/c1-7-3-5-8(2)6-4-7;1-2-3-4-5-6(7)8/h3-6H,1-2H3;2-5H2,1H3,(H,7,8).
What are the key properties of hexanoic acid;1,4-xylene?
hexanoic acid;1,4-xylene has a molecular weight of 222.33 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoic acid;1,4-xylene is sourced from PubChem (CID 23205671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).