2-ethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hexanoic acid

C16H28O3S — CID 79899106

IUPAC2-ethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hexanoic acid
SMILESCCCCC(CC)(C(=O)O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H28O3S/c1-3-5-7-16(4-2,14(17)18)13-6-9-19-15(11-13)8-10-20-12-15/h13H,3-12H2,1-2H3,(H,17,18)
InChIKeyXFVPVMRLULNFIC-UHFFFAOYSA-N
MW300.46 g/mol
LogP3.96
Rot. Bonds6

About 2-ethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hexanoic acid

2-ethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hexanoic acid (PubChem CID 79899106) has the molecular formula C16H28O3S and a molecular weight of 300.46 g/mol. Its IUPAC name is 2-ethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hexanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hexanoic acid
PubChem CID79899106
Molecular FormulaC16H28O3S
Molecular Weight300.46 g/mol
Exact Mass300.18
IUPAC Name2-ethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hexanoic acid
SMILESCCCCC(CC)(C(=O)O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H28O3S/c1-3-5-7-16(4-2,14(17)18)13-6-9-19-15(11-13)8-10-20-12-15/h13H,3-12H2,1-2H3,(H,17,18)
InChIKeyXFVPVMRLULNFIC-UHFFFAOYSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 57111242
methyl 2-[(1R,4S,5S,6R)-4-hydroxy-6-methyl-2-thiabicyclo[3.1.0]hexan-6-yl]acetate
CID 66908453
3-[7-Hydroxy-7-methyl-4-[2,3,3-trimethyl-7-(2-methylbutan-2-yloxy)-7-oxoheptan-2-yl]oxycarbonyloctyl]sulfanylpropanoic acid
CID 134597307
(1S,3R,6R,7R,10R,11S)-1,6,10-trimethyl-4-oxo-5-oxa-14-thiatricyclo[9.4.0.03,7]pentadecane-10-carboxylic acid
CID 142235496
(5R)-4,7,7-trimethyl-1-oxa-3-thiaspiro[4.5]decane-8-carboxylic acid
CID 147480393
6-Butoxy-2-[2,2-dimethyl-3-oxo-3-(6-pentylsulfanylhexoxy)propyl]-3,3,5-trimethyl-6-oxohexanoic acid
CID 170440323
1-(1-Oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid
CID 79898797
3-(1-Oxa-9-thiaspiro[5.5]undecan-4-yl)oxolane-3-carboxylic acid
CID 79898799
1-(6-Oxa-2-thiaspiro[4.5]decan-9-yl)cyclobutane-1-carboxylic acid
CID 79899109
2-(6-Oxa-2-thiaspiro[4.5]decan-9-yl)butanoic acid
CID 79899398
2-(1-Oxa-9-thiaspiro[5.5]undecan-4-yl)butanoic acid
CID 79899399
1-(1-Oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutane-1-carboxylic acid
CID 79899406

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hexanoic acid?
The IUPAC name of 2-ethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hexanoic acid (CID 79899106) is 2-ethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hexanoic acid.
What is the SMILES notation for 2-ethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hexanoic acid?
The canonical SMILES for 2-ethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hexanoic acid is CCCCC(CC)(C(=O)O)C1CCOC2(CCSC2)C1.
What is the InChIKey of 2-ethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hexanoic acid?
The InChIKey is XFVPVMRLULNFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3S/c1-3-5-7-16(4-2,14(17)18)13-6-9-19-15(11-13)8-10-20-12-15/h13H,3-12H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hexanoic acid?
2-ethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hexanoic acid has a molecular weight of 300.46 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hexanoic acid is sourced from PubChem (CID 79899106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).