(4R)-oxepane-4-carboxylic acid

C7H12O3 — CID 72698896

IUPAC(4R)-oxepane-4-carboxylic acid
SMILESO=C(O)[C@@H]1CCCOCC1
InChIInChI=1S/C7H12O3/c8-7(9)6-2-1-4-10-5-3-6/h6H,1-5H2,(H,8,9)/t6-/m1/s1
InChIKeyLUTVJDHKNWWRKO-ZCFIWIBFSA-N
MW144.17 g/mol
LogP0.89
Rot. Bonds1

About (4R)-oxepane-4-carboxylic acid

(4R)-oxepane-4-carboxylic acid (PubChem CID 72698896) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (4R)-oxepane-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-oxepane-4-carboxylic acid
PubChem CID72698896
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(4R)-oxepane-4-carboxylic acid
SMILESO=C(O)[C@@H]1CCCOCC1
InChIInChI=1S/C7H12O3/c8-7(9)6-2-1-4-10-5-3-6/h6H,1-5H2,(H,8,9)/t6-/m1/s1
InChIKeyLUTVJDHKNWWRKO-ZCFIWIBFSA-N
XLogP0.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-oxane-3-carboxylic acid
CID 42554318
cyclobutanecarboxylic acid;hydrofluoride
CID 161438543
cyclopentanecarboxylic acid
CID 18840
cyclobutyl(oxan-4-yl)methanone
CID 64982352
cyclopentanecarboxylic acid;indigane
CID 173230713
cyclotetracosanecarboxylic acid
CID 176986816
cyclooctadecane-1,7,13-tricarboxylic acid
CID 10715056
cyclohexanecarboxylic acid
CID 11286469
1-(oxepan-4-yl)pyrrolidine-3-carboxylic acid
CID 65080671
4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid
CID 63936456
cyclohexanecarboxylic acid;trihydrochloride
CID 67185988
cyclohexanecarboxylic acid;octahydrate
CID 175413747

Frequently Asked Questions

What is the IUPAC name of (4R)-oxepane-4-carboxylic acid?
The IUPAC name of (4R)-oxepane-4-carboxylic acid (CID 72698896) is (4R)-oxepane-4-carboxylic acid.
What is the SMILES notation for (4R)-oxepane-4-carboxylic acid?
The canonical SMILES for (4R)-oxepane-4-carboxylic acid is O=C(O)[C@@H]1CCCOCC1.
What is the InChIKey of (4R)-oxepane-4-carboxylic acid?
The InChIKey is LUTVJDHKNWWRKO-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H12O3/c8-7(9)6-2-1-4-10-5-3-6/h6H,1-5H2,(H,8,9)/t6-/m1/s1.
What are the key properties of (4R)-oxepane-4-carboxylic acid?
(4R)-oxepane-4-carboxylic acid has a molecular weight of 144.17 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-oxepane-4-carboxylic acid is sourced from PubChem (CID 72698896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).