benzene;hexadecanoic acid

C22H38O2 — CID 162199490

IUPACbenzene;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.c1ccccc1
InChIInChI=1S/C16H32O2.C6H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-2-4-6-5-3-1/h2-15H2,1H3,(H,17,18);1-6H
InChIKeyZRJTZWCDVSDHAJ-UHFFFAOYSA-N
MW334.54 g/mol
LogP7.24
Rot. Bonds14

About benzene;hexadecanoic acid

benzene;hexadecanoic acid (PubChem CID 162199490) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is benzene;hexadecanoic acid.

Molecular Properties

Compound Namebenzene;hexadecanoic acid
PubChem CID162199490
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Namebenzene;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.c1ccccc1
InChIInChI=1S/C16H32O2.C6H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-2-4-6-5-3-1/h2-15H2,1H3,(H,17,18);1-6H
InChIKeyZRJTZWCDVSDHAJ-UHFFFAOYSA-N
XLogP7.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 57.24
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

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;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988

Frequently Asked Questions

What is the IUPAC name of benzene;hexadecanoic acid?
The IUPAC name of benzene;hexadecanoic acid (CID 162199490) is benzene;hexadecanoic acid.
What is the SMILES notation for benzene;hexadecanoic acid?
The canonical SMILES for benzene;hexadecanoic acid is CCCCCCCCCCCCCCCC(=O)O.c1ccccc1.
What is the InChIKey of benzene;hexadecanoic acid?
The InChIKey is ZRJTZWCDVSDHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C6H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-2-4-6-5-3-1/h2-15H2,1H3,(H,17,18);1-6H.
What are the key properties of benzene;hexadecanoic acid?
benzene;hexadecanoic acid has a molecular weight of 334.54 g/mol, XLogP of 7.24, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;hexadecanoic acid is sourced from PubChem (CID 162199490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).