7-[4-[2-(2-cyclopentylethoxy)ethyl]thiolan-3-yl]heptanoic acid

C20H36O3S — CID 70399758

IUPAC7-[4-[2-(2-cyclopentylethoxy)ethyl]thiolan-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCC1CSCC1CCOCCC1CCCC1
InChIInChI=1S/C20H36O3S/c21-20(22)10-4-2-1-3-9-18-15-24-16-19(18)12-14-23-13-11-17-7-5-6-8-17/h17-19H,1-16H2,(H,21,22)
InChIKeyDJCYLLGFCCJEJW-UHFFFAOYSA-N
MW356.57 g/mol
LogP5.38
Rot. Bonds13

About 7-[4-[2-(2-cyclopentylethoxy)ethyl]thiolan-3-yl]heptanoic acid

7-[4-[2-(2-cyclopentylethoxy)ethyl]thiolan-3-yl]heptanoic acid (PubChem CID 70399758) has the molecular formula C20H36O3S and a molecular weight of 356.57 g/mol. Its IUPAC name is 7-[4-[2-(2-cyclopentylethoxy)ethyl]thiolan-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[2-(2-cyclopentylethoxy)ethyl]thiolan-3-yl]heptanoic acid
PubChem CID70399758
Molecular FormulaC20H36O3S
Molecular Weight356.57 g/mol
Exact Mass356.24
IUPAC Name7-[4-[2-(2-cyclopentylethoxy)ethyl]thiolan-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCC1CSCC1CCOCCC1CCCC1
InChIInChI=1S/C20H36O3S/c21-20(22)10-4-2-1-3-9-18-15-24-16-19(18)12-14-23-13-11-17-7-5-6-8-17/h17-19H,1-16H2,(H,21,22)
InChIKeyDJCYLLGFCCJEJW-UHFFFAOYSA-N
XLogP5.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.57
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(cyclohexyloxymethyl)thiolan-3-yl]heptanoic acid
CID 56976923
7-cyclohexylheptanoic acid
CID 71560336
19-cyclohexylnonadecanoic acid
CID 71352938
7-cycloheptylheptanoic acid
CID 135077063
8-cyclooctyloctanoic acid
CID 142719661
8-cyclobutyloctanoic acid
CID 72551210
8-[2-(oxan-4-yl)ethoxy]octanoic acid
CID 164916304
12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid
CID 67740189
11-(3-deuteriocycloheptyl)(1113C)undecanoic acid
CID 10565022
11-(3-deuteriocycloheptyl)undecanoic acid
CID 10731719
(Z)-18-cyclohexyloctadec-9-enoic acid
CID 70304704
4-cyclohexylbutanoic acid;λ2-plumbane
CID 173062750

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(2-cyclopentylethoxy)ethyl]thiolan-3-yl]heptanoic acid?
The IUPAC name of 7-[4-[2-(2-cyclopentylethoxy)ethyl]thiolan-3-yl]heptanoic acid (CID 70399758) is 7-[4-[2-(2-cyclopentylethoxy)ethyl]thiolan-3-yl]heptanoic acid.
What is the SMILES notation for 7-[4-[2-(2-cyclopentylethoxy)ethyl]thiolan-3-yl]heptanoic acid?
The canonical SMILES for 7-[4-[2-(2-cyclopentylethoxy)ethyl]thiolan-3-yl]heptanoic acid is O=C(O)CCCCCCC1CSCC1CCOCCC1CCCC1.
What is the InChIKey of 7-[4-[2-(2-cyclopentylethoxy)ethyl]thiolan-3-yl]heptanoic acid?
The InChIKey is DJCYLLGFCCJEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3S/c21-20(22)10-4-2-1-3-9-18-15-24-16-19(18)12-14-23-13-11-17-7-5-6-8-17/h17-19H,1-16H2,(H,21,22).
What are the key properties of 7-[4-[2-(2-cyclopentylethoxy)ethyl]thiolan-3-yl]heptanoic acid?
7-[4-[2-(2-cyclopentylethoxy)ethyl]thiolan-3-yl]heptanoic acid has a molecular weight of 356.57 g/mol, XLogP of 5.38, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(2-cyclopentylethoxy)ethyl]thiolan-3-yl]heptanoic acid is sourced from PubChem (CID 70399758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).