hexadecanoic acid;molecular hydrogen;hydrochloride

C16H35ClO2 — CID 173258662

IUPAChexadecanoic acid;molecular hydrogen;hydrochloride
SMILESCCCCCCCCCCCCCCCC(=O)O.Cl.[H][H]
InChIInChI=1S/C16H32O2.ClH.H2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;;/h2-15H2,1H3,(H,17,18);2*1H
InChIKeyFMSCIUHSSUGDRU-UHFFFAOYSA-N
MW294.91 g/mol
LogP6.22
Rot. Bonds14

About hexadecanoic acid;molecular hydrogen;hydrochloride

hexadecanoic acid;molecular hydrogen;hydrochloride (PubChem CID 173258662) has the molecular formula C16H35ClO2 and a molecular weight of 294.91 g/mol. Its IUPAC name is hexadecanoic acid;molecular hydrogen;hydrochloride.

Molecular Properties

Compound Namehexadecanoic acid;molecular hydrogen;hydrochloride
PubChem CID173258662
Molecular FormulaC16H35ClO2
Molecular Weight294.91 g/mol
Exact Mass294.23
IUPAC Namehexadecanoic acid;molecular hydrogen;hydrochloride
SMILESCCCCCCCCCCCCCCCC(=O)O.Cl.[H][H]
InChIInChI=1S/C16H32O2.ClH.H2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;;/h2-15H2,1H3,(H,17,18);2*1H
InChIKeyFMSCIUHSSUGDRU-UHFFFAOYSA-N
XLogP6.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.91
LogP ≤ 56.22
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

CID 6382703
CID 6382703
bis(octadecanoic acid);hydrochloride
CID 172774464
dodecanoic acid
CID 158187269
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 hexadecanoic acid;molecular hydrogen;hydrochloride?
The IUPAC name of hexadecanoic acid;molecular hydrogen;hydrochloride (CID 173258662) is hexadecanoic acid;molecular hydrogen;hydrochloride.
What is the SMILES notation for hexadecanoic acid;molecular hydrogen;hydrochloride?
The canonical SMILES for hexadecanoic acid;molecular hydrogen;hydrochloride is CCCCCCCCCCCCCCCC(=O)O.Cl.[H][H].
What is the InChIKey of hexadecanoic acid;molecular hydrogen;hydrochloride?
The InChIKey is FMSCIUHSSUGDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.ClH.H2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;;/h2-15H2,1H3,(H,17,18);2*1H.
What are the key properties of hexadecanoic acid;molecular hydrogen;hydrochloride?
hexadecanoic acid;molecular hydrogen;hydrochloride has a molecular weight of 294.91 g/mol, XLogP of 6.22, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;molecular hydrogen;hydrochloride is sourced from PubChem (CID 173258662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).