hexadecanoic acid;1,2,4-trimethylcyclohexane

C25H50O2 — CID 158194020

IUPAChexadecanoic acid;1,2,4-trimethylcyclohexane
SMILESCC1CCC(C)C(C)C1.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H32O2.C9H18/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-7-4-5-8(2)9(3)6-7/h2-15H2,1H3,(H,17,18);7-9H,4-6H2,1-3H3
InChIKeyGACSISILMZAXPM-UHFFFAOYSA-N
MW382.67 g/mol
LogP8.63
Rot. Bonds14

About hexadecanoic acid;1,2,4-trimethylcyclohexane

hexadecanoic acid;1,2,4-trimethylcyclohexane (PubChem CID 158194020) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is hexadecanoic acid;1,2,4-trimethylcyclohexane.

Molecular Properties

Compound Namehexadecanoic acid;1,2,4-trimethylcyclohexane
PubChem CID158194020
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Namehexadecanoic acid;1,2,4-trimethylcyclohexane
SMILESCC1CCC(C)C(C)C1.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H32O2.C9H18/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-7-4-5-8(2)9(3)6-7/h2-15H2,1H3,(H,17,18);7-9H,4-6H2,1-3H3
InChIKeyGACSISILMZAXPM-UHFFFAOYSA-N
XLogP8.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 58.63
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

ethene;pentadecanoic acid
CID 158692309
ethene;bis(octadecanoic acid)
CID 158437449
ethene;bis(hexadecanoic acid)
CID 159407360
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
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
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;1,2,4-trimethylcyclohexane?
The IUPAC name of hexadecanoic acid;1,2,4-trimethylcyclohexane (CID 158194020) is hexadecanoic acid;1,2,4-trimethylcyclohexane.
What is the SMILES notation for hexadecanoic acid;1,2,4-trimethylcyclohexane?
The canonical SMILES for hexadecanoic acid;1,2,4-trimethylcyclohexane is CC1CCC(C)C(C)C1.CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of hexadecanoic acid;1,2,4-trimethylcyclohexane?
The InChIKey is GACSISILMZAXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C9H18/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-7-4-5-8(2)9(3)6-7/h2-15H2,1H3,(H,17,18);7-9H,4-6H2,1-3H3.
What are the key properties of hexadecanoic acid;1,2,4-trimethylcyclohexane?
hexadecanoic acid;1,2,4-trimethylcyclohexane has a molecular weight of 382.67 g/mol, XLogP of 8.63, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;1,2,4-trimethylcyclohexane is sourced from PubChem (CID 158194020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).