octadecanoic acid;sulfuric acid;hydrochloride

C18H39ClO6S — CID 173286846

IUPACoctadecanoic acid;sulfuric acid;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)O.Cl.O=S(=O)(O)O
InChIInChI=1S/C18H36O2.ClH.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;1-5(2,3)4/h2-17H2,1H3,(H,19,20);1H;(H2,1,2,3,4)
InChIKeyCYPGYPVCVMBWAX-UHFFFAOYSA-N
MW419.02 g/mol
LogP6.10
Rot. Bonds16

About octadecanoic acid;sulfuric acid;hydrochloride

octadecanoic acid;sulfuric acid;hydrochloride (PubChem CID 173286846) has the molecular formula C18H39ClO6S and a molecular weight of 419.02 g/mol. Its IUPAC name is octadecanoic acid;sulfuric acid;hydrochloride.

Molecular Properties

Compound Nameoctadecanoic acid;sulfuric acid;hydrochloride
PubChem CID173286846
Molecular FormulaC18H39ClO6S
Molecular Weight419.02 g/mol
Exact Mass418.22
IUPAC Nameoctadecanoic acid;sulfuric acid;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)O.Cl.O=S(=O)(O)O
InChIInChI=1S/C18H36O2.ClH.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;1-5(2,3)4/h2-17H2,1H3,(H,19,20);1H;(H2,1,2,3,4)
InChIKeyCYPGYPVCVMBWAX-UHFFFAOYSA-N
XLogP6.10
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.02
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 6382703
CID 6382703
bis(octadecanoic acid);hydrochloride
CID 172774464
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

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;sulfuric acid;hydrochloride?
The IUPAC name of octadecanoic acid;sulfuric acid;hydrochloride (CID 173286846) is octadecanoic acid;sulfuric acid;hydrochloride.
What is the SMILES notation for octadecanoic acid;sulfuric acid;hydrochloride?
The canonical SMILES for octadecanoic acid;sulfuric acid;hydrochloride is CCCCCCCCCCCCCCCCCC(=O)O.Cl.O=S(=O)(O)O.
What is the InChIKey of octadecanoic acid;sulfuric acid;hydrochloride?
The InChIKey is CYPGYPVCVMBWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.ClH.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;1-5(2,3)4/h2-17H2,1H3,(H,19,20);1H;(H2,1,2,3,4).
What are the key properties of octadecanoic acid;sulfuric acid;hydrochloride?
octadecanoic acid;sulfuric acid;hydrochloride has a molecular weight of 419.02 g/mol, XLogP of 6.10, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;sulfuric acid;hydrochloride is sourced from PubChem (CID 173286846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).