4-chloro-6-ethyloxane-2-carboxylic acid

C8H13ClO3 — CID 72760592

IUPAC4-chloro-6-ethyloxane-2-carboxylic acid
SMILESCCC1CC(Cl)CC(C(=O)O)O1
InChIInChI=1S/C8H13ClO3/c1-2-6-3-5(9)4-7(12-6)8(10)11/h5-7H,2-4H2,1H3,(H,10,11)
InChIKeyNTOFHCIMSSHPLA-UHFFFAOYSA-N
MW192.64 g/mol
LogP1.64
Rot. Bonds2

About 4-chloro-6-ethyloxane-2-carboxylic acid

4-chloro-6-ethyloxane-2-carboxylic acid (PubChem CID 72760592) has the molecular formula C8H13ClO3 and a molecular weight of 192.64 g/mol. Its IUPAC name is 4-chloro-6-ethyloxane-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-6-ethyloxane-2-carboxylic acid
PubChem CID72760592
Molecular FormulaC8H13ClO3
Molecular Weight192.64 g/mol
Exact Mass192.06
IUPAC Name4-chloro-6-ethyloxane-2-carboxylic acid
SMILESCCC1CC(Cl)CC(C(=O)O)O1
InChIInChI=1S/C8H13ClO3/c1-2-6-3-5(9)4-7(12-6)8(10)11/h5-7H,2-4H2,1H3,(H,10,11)
InChIKeyNTOFHCIMSSHPLA-UHFFFAOYSA-N
XLogP1.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.64
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-4-methyloxolane-2-carboxylic acid
CID 130663855
4-ethyloxetan-2-ol
CID 151879220
(2R,4S,5S)-4,5-dimethyloxolane-2-carboxylic acid
CID 167212473
1-(5-ethyloxolane-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119353921
5-[(2-ethylmorpholin-4-yl)methyl]oxolane-2-carboxylic acid
CID 62299244
3-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-2,2-dimethylpropanoic acid
CID 130398543
5-[[(2-methylcyclopropyl)amino]methyl]oxolane-2-carboxylic acid
CID 103249911
5-[[(2-ethylcyclopropyl)carbamoylamino]methyl]oxolane-2-carboxylic acid
CID 114108984
5-(sulfanylmethyl)oxolane-2-carboxylic acid
CID 62298704
(2S)-1-(5-ethyloxolane-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 119365140
(2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid
CID 178190652
5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid
CID 62300814

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-ethyloxane-2-carboxylic acid?
The IUPAC name of 4-chloro-6-ethyloxane-2-carboxylic acid (CID 72760592) is 4-chloro-6-ethyloxane-2-carboxylic acid.
What is the SMILES notation for 4-chloro-6-ethyloxane-2-carboxylic acid?
The canonical SMILES for 4-chloro-6-ethyloxane-2-carboxylic acid is CCC1CC(Cl)CC(C(=O)O)O1.
What is the InChIKey of 4-chloro-6-ethyloxane-2-carboxylic acid?
The InChIKey is NTOFHCIMSSHPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO3/c1-2-6-3-5(9)4-7(12-6)8(10)11/h5-7H,2-4H2,1H3,(H,10,11).
What are the key properties of 4-chloro-6-ethyloxane-2-carboxylic acid?
4-chloro-6-ethyloxane-2-carboxylic acid has a molecular weight of 192.64 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-ethyloxane-2-carboxylic acid is sourced from PubChem (CID 72760592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).