3-(13-pentyl-1-oxacyclotridec-3-en-2-yl)propanoic acid

C20H36O3 — CID 90879453

IUPAC3-(13-pentyl-1-oxacyclotridec-3-en-2-yl)propanoic acid
SMILESCCCCCC1CCCCCCCCC=CC(CCC(=O)O)O1
InChIInChI=1S/C20H36O3/c1-2-3-10-13-18-14-11-8-6-4-5-7-9-12-15-19(23-18)16-17-20(21)22/h12,15,18-19H,2-11,13-14,16-17H2,1H3,(H,21,22)
InChIKeyFKKUSXHKSUCQFW-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.88
Rot. Bonds7

About 3-(13-pentyl-1-oxacyclotridec-3-en-2-yl)propanoic acid

3-(13-pentyl-1-oxacyclotridec-3-en-2-yl)propanoic acid (PubChem CID 90879453) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is 3-(13-pentyl-1-oxacyclotridec-3-en-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(13-pentyl-1-oxacyclotridec-3-en-2-yl)propanoic acid
PubChem CID90879453
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name3-(13-pentyl-1-oxacyclotridec-3-en-2-yl)propanoic acid
SMILESCCCCCC1CCCCCCCCC=CC(CCC(=O)O)O1
InChIInChI=1S/C20H36O3/c1-2-3-10-13-18-14-11-8-6-4-5-7-9-12-15-19(23-18)16-17-20(21)22/h12,15,18-19H,2-11,13-14,16-17H2,1H3,(H,21,22)
InChIKeyFKKUSXHKSUCQFW-UHFFFAOYSA-N
XLogP5.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-cyclohexyl-2-[(2R,6R)-6-hexyloxan-2-yl]ethanone
CID 101197924
cyclohexene;bis(nonanoic acid)
CID 159857878
3-(2-octylcyclopentyl)propanoic acid
CID 57357948
methyl 4-(6-heptadecyloxan-2-yl)butanoate
CID 543638
2-(5-decyloxolan-2-yl)acetic acid
CID 14377096
12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid
CID 67740189
cyclohexene;hydrogen peroxide;methane;octaneperoxoic acid;octanoic acid;7-oxabicyclo[4.1.0]heptane
CID 161151238
(2R,6R)-6-butyloxan-2-ol
CID 130757753
(3R)-3-hexylcyclohexene
CID 144775192
N-cyclohexyl-N-methylcyclohexanamine;hexanoic acid
CID 173099176
tris(cyclododecanol);hexadecanoic acid
CID 175985554
azane;cyclohexylcyclohexane;dodecanoic acid
CID 173305260

Frequently Asked Questions

What is the IUPAC name of 3-(13-pentyl-1-oxacyclotridec-3-en-2-yl)propanoic acid?
The IUPAC name of 3-(13-pentyl-1-oxacyclotridec-3-en-2-yl)propanoic acid (CID 90879453) is 3-(13-pentyl-1-oxacyclotridec-3-en-2-yl)propanoic acid.
What is the SMILES notation for 3-(13-pentyl-1-oxacyclotridec-3-en-2-yl)propanoic acid?
The canonical SMILES for 3-(13-pentyl-1-oxacyclotridec-3-en-2-yl)propanoic acid is CCCCCC1CCCCCCCCC=CC(CCC(=O)O)O1.
What is the InChIKey of 3-(13-pentyl-1-oxacyclotridec-3-en-2-yl)propanoic acid?
The InChIKey is FKKUSXHKSUCQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-2-3-10-13-18-14-11-8-6-4-5-7-9-12-15-19(23-18)16-17-20(21)22/h12,15,18-19H,2-11,13-14,16-17H2,1H3,(H,21,22).
What are the key properties of 3-(13-pentyl-1-oxacyclotridec-3-en-2-yl)propanoic acid?
3-(13-pentyl-1-oxacyclotridec-3-en-2-yl)propanoic acid has a molecular weight of 324.51 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-pentyl-1-oxacyclotridec-3-en-2-yl)propanoic acid is sourced from PubChem (CID 90879453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).