2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid

C9H16O3 — CID 95335801

IUPAC2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid
SMILESCC[C@H]1C[C@@H](CC(=O)O)CCO1
InChIInChI=1S/C9H16O3/c1-2-8-5-7(3-4-12-8)6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/t7-,8-/m0/s1
InChIKeyFMSXCVOSQCXVKX-YUMQZZPRSA-N
MW172.22 g/mol
LogP1.67
Rot. Bonds3

About 2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid

2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid (PubChem CID 95335801) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid
PubChem CID95335801
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid
SMILESCC[C@H]1C[C@@H](CC(=O)O)CCO1
InChIInChI=1S/C9H16O3/c1-2-8-5-7(3-4-12-8)6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/t7-,8-/m0/s1
InChIKeyFMSXCVOSQCXVKX-YUMQZZPRSA-N
XLogP1.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-Ethyl-5-hydroxy-hexoxy)-6-oxo-hexanoic acid
CID 154455
Ethyl 4-hydroxycyclohexanecarboxylate
CID 86973
Rac-(1r,4r)-4-methoxycyclohexane-1-carboxylic acid
CID 736153
10-Methyldodecan-5-olide
CID 21778196
Methyl 4-hydroxycyclohexanecarboxylate
CID 87117
6-Ethyltetrahydro-3,5-dimethyl-2H-pyran-2-one
CID 14015767
2-(2,2-Dimethyloxan-4-yl)acetic acid
CID 12652793
rac-methyl 2-[(1R,3S)-3-hydroxycyclopentyl]acetate
CID 12258503
4-Hydroxy-cyclohexanecarboxylic acid butyl ester
CID 70804341
Prelactone B
CID 11105821
Invictolide
CID 190558
4-(Acetyloxy)cyclohexanecarboxylic acid
CID 759245

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid (CID 95335801) is 2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid is CC[C@H]1C[C@@H](CC(=O)O)CCO1.
What is the InChIKey of 2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid?
The InChIKey is FMSXCVOSQCXVKX-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-8-5-7(3-4-12-8)6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/t7-,8-/m0/s1.
What are the key properties of 2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid?
2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid has a molecular weight of 172.22 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid is sourced from PubChem (CID 95335801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).