bis(octadecanoic acid);hydrochloride

C36H73ClO4 — CID 172774464

IUPACbis(octadecanoic acid);hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.Cl
InChIInChI=1S/2C18H36O2.ClH/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);1H
InChIKeyNJXQOOPYCVXKGD-UHFFFAOYSA-N
MW605.43 g/mol
LogP13.09
Rot. Bonds32

About bis(octadecanoic acid);hydrochloride

bis(octadecanoic acid);hydrochloride (PubChem CID 172774464) has the molecular formula C36H73ClO4 and a molecular weight of 605.43 g/mol. Its IUPAC name is bis(octadecanoic acid);hydrochloride.

Molecular Properties

Compound Namebis(octadecanoic acid);hydrochloride
PubChem CID172774464
Molecular FormulaC36H73ClO4
Molecular Weight605.43 g/mol
Exact Mass604.52
IUPAC Namebis(octadecanoic acid);hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.Cl
InChIInChI=1S/2C18H36O2.ClH/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);1H
InChIKeyNJXQOOPYCVXKGD-UHFFFAOYSA-N
XLogP13.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.43
LogP ≤ 513.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 6382703
CID 6382703
hexadecanoic acid;molecular hydrogen;hydrochloride
CID 173258662
docosanoic acid;tetradecane
CID 157248197
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
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
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912

Frequently Asked Questions

What is the IUPAC name of bis(octadecanoic acid);hydrochloride?
The IUPAC name of bis(octadecanoic acid);hydrochloride (CID 172774464) is bis(octadecanoic acid);hydrochloride.
What is the SMILES notation for bis(octadecanoic acid);hydrochloride?
The canonical SMILES for bis(octadecanoic acid);hydrochloride is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.Cl.
What is the InChIKey of bis(octadecanoic acid);hydrochloride?
The InChIKey is NJXQOOPYCVXKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H36O2.ClH/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);1H.
What are the key properties of bis(octadecanoic acid);hydrochloride?
bis(octadecanoic acid);hydrochloride has a molecular weight of 605.43 g/mol, XLogP of 13.09, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octadecanoic acid);hydrochloride is sourced from PubChem (CID 172774464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).