(2S,4S)-2-propyloxane-4-carboxylic acid

C9H16O3 — CID 928523

IUPAC(2S,4S)-2-propyloxane-4-carboxylic acid
SMILESCCC[C@H]1C[C@@H](C(=O)O)CCO1
InChIInChI=1S/C9H16O3/c1-2-3-8-6-7(9(10)11)4-5-12-8/h7-8H,2-6H2,1H3,(H,10,11)/t7-,8-/m0/s1
InChIKeySJSIHSLNLYLNAU-YUMQZZPRSA-N
MW172.22 g/mol
LogP1.67
Rot. Bonds3

About (2S,4S)-2-propyloxane-4-carboxylic acid

(2S,4S)-2-propyloxane-4-carboxylic acid (PubChem CID 928523) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (2S,4S)-2-propyloxane-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-propyloxane-4-carboxylic acid
PubChem CID928523
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(2S,4S)-2-propyloxane-4-carboxylic acid
SMILESCCC[C@H]1C[C@@H](C(=O)O)CCO1
InChIInChI=1S/C9H16O3/c1-2-3-8-6-7(9(10)11)4-5-12-8/h7-8H,2-6H2,1H3,(H,10,11)/t7-,8-/m0/s1
InChIKeySJSIHSLNLYLNAU-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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Related Compounds

(2S,4R)-2-propyloxane-4-carboxylic acid
CID 7076362
N-(4-hydroxybutan-2-yl)-2-propyloxane-4-carboxamide
CID 110021512
2-methyloxane-4-carboxylic acid
CID 3729256
2-[carboxymethyl-(2-propyloxan-4-yl)amino]acetic acid
CID 65065500
N-(5-hydroxypentan-2-yl)-2-propyloxane-4-carboxamide
CID 110021505
2-[methyl-(2-propyloxan-4-yl)amino]butanoic acid
CID 65068044
N-[(1S)-2-hydroxy-1-phenylethyl]-2-propyloxane-4-carboxamide
CID 110022005
1-(2-ethyloxan-4-yl)butan-1-one
CID 83047852
(2S,4S)-N-(4-tert-butylpiperidin-1-yl)-2-propyloxane-4-carboxamide
CID 124842218
(2S,4R)-N-(4-tert-butylpiperidin-1-yl)-2-propyloxane-4-carboxamide
CID 124842219
(2-propyloxan-4-yl)-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone
CID 110021546
2-[cyclopentyl-(2-propyloxan-4-yl)amino]acetic acid
CID 65058458

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-propyloxane-4-carboxylic acid?
The IUPAC name of (2S,4S)-2-propyloxane-4-carboxylic acid (CID 928523) is (2S,4S)-2-propyloxane-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-propyloxane-4-carboxylic acid?
The canonical SMILES for (2S,4S)-2-propyloxane-4-carboxylic acid is CCC[C@H]1C[C@@H](C(=O)O)CCO1.
What is the InChIKey of (2S,4S)-2-propyloxane-4-carboxylic acid?
The InChIKey is SJSIHSLNLYLNAU-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-3-8-6-7(9(10)11)4-5-12-8/h7-8H,2-6H2,1H3,(H,10,11)/t7-,8-/m0/s1.
What are the key properties of (2S,4S)-2-propyloxane-4-carboxylic acid?
(2S,4S)-2-propyloxane-4-carboxylic 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 (2S,4S)-2-propyloxane-4-carboxylic acid is sourced from PubChem (CID 928523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).