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

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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).