but-2-ene;octadecanoic acid

C22H44O2 — CID 174621561

IUPACbut-2-ene;octadecanoic acid
SMILESCC=CC.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C4H8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-4-2/h2-17H2,1H3,(H,19,20);3-4H,1-2H3
InChIKeyUCZZHNRSURLULC-UHFFFAOYSA-N
MW340.59 g/mol
LogP7.91
Rot. Bonds16

About but-2-ene;octadecanoic acid

but-2-ene;octadecanoic acid (PubChem CID 174621561) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is but-2-ene;octadecanoic acid.

Molecular Properties

Compound Namebut-2-ene;octadecanoic acid
PubChem CID174621561
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Namebut-2-ene;octadecanoic acid
SMILESCC=CC.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C4H8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-4-2/h2-17H2,1H3,(H,19,20);3-4H,1-2H3
InChIKeyUCZZHNRSURLULC-UHFFFAOYSA-N
XLogP7.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
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
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of but-2-ene;octadecanoic acid?
The IUPAC name of but-2-ene;octadecanoic acid (CID 174621561) is but-2-ene;octadecanoic acid.
What is the SMILES notation for but-2-ene;octadecanoic acid?
The canonical SMILES for but-2-ene;octadecanoic acid is CC=CC.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of but-2-ene;octadecanoic acid?
The InChIKey is UCZZHNRSURLULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C4H8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-4-2/h2-17H2,1H3,(H,19,20);3-4H,1-2H3.
What are the key properties of but-2-ene;octadecanoic acid?
but-2-ene;octadecanoic acid has a molecular weight of 340.59 g/mol, XLogP of 7.91, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ene;octadecanoic acid is sourced from PubChem (CID 174621561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).