2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid

C20H36O4 — CID 70491497

IUPAC2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid
SMILESCCCCCCCCCCCC1C(CCCCC(=O)O)C1C(=O)O
InChIInChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-13-16-17(19(16)20(23)24)14-11-12-15-18(21)22/h16-17,19H,2-15H2,1H3,(H,21,22)(H,23,24)
InChIKeyUTDVYHIHNBYUQC-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.50
Rot. Bonds16

About 2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid

2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid (PubChem CID 70491497) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid
PubChem CID70491497
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid
SMILESCCCCCCCCCCCC1C(CCCCC(=O)O)C1C(=O)O
InChIInChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-13-16-17(19(16)20(23)24)14-11-12-15-18(21)22/h16-17,19H,2-15H2,1H3,(H,21,22)(H,23,24)
InChIKeyUTDVYHIHNBYUQC-UHFFFAOYSA-N
XLogP5.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.50
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

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 2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid (CID 70491497) is 2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid is CCCCCCCCCCCC1C(CCCCC(=O)O)C1C(=O)O.
What is the InChIKey of 2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid?
The InChIKey is UTDVYHIHNBYUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-13-16-17(19(16)20(23)24)14-11-12-15-18(21)22/h16-17,19H,2-15H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid?
2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid has a molecular weight of 340.50 g/mol, XLogP of 5.50, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70491497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).