4-(2,7-dioxoazepan-1-yl)oxane-4-carboxylic acid

C12H17NO5 — CID 78969588

IUPAC4-(2,7-dioxoazepan-1-yl)oxane-4-carboxylic acid
SMILESO=C1CCCCC(=O)N1C1(C(=O)O)CCOCC1
InChIInChI=1S/C12H17NO5/c14-9-3-1-2-4-10(15)13(9)12(11(16)17)5-7-18-8-6-12/h1-8H2,(H,16,17)
InChIKeyKYHWJRSMICZGHR-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.55
Rot. Bonds2

About 4-(2,7-dioxoazepan-1-yl)oxane-4-carboxylic acid

4-(2,7-dioxoazepan-1-yl)oxane-4-carboxylic acid (PubChem CID 78969588) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-(2,7-dioxoazepan-1-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2,7-dioxoazepan-1-yl)oxane-4-carboxylic acid
PubChem CID78969588
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name4-(2,7-dioxoazepan-1-yl)oxane-4-carboxylic acid
SMILESO=C1CCCCC(=O)N1C1(C(=O)O)CCOCC1
InChIInChI=1S/C12H17NO5/c14-9-3-1-2-4-10(15)13(9)12(11(16)17)5-7-18-8-6-12/h1-8H2,(H,16,17)
InChIKeyKYHWJRSMICZGHR-UHFFFAOYSA-N
XLogP0.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dioxopiperidin-1-yl)thiolane-3-carboxylic acid
CID 82235170
1-(2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carboxylic acid
CID 61291058
4-(2-oxo-1H-imidazol-3-yl)oxane-4-carboxylic acid
CID 103124489
3-(azetidin-1-yl)oxolane-3-carboxylic acid
CID 84765930
4-[[2-(2-oxoazepan-1-yl)acetyl]amino]oxane-4-carboxylic acid
CID 115291594
4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)oxane-4-carboxylic acid
CID 168714750
4-(4-methyl-1,4-diazepan-1-yl)oxane-4-carboxylic acid
CID 114991651
1-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)cyclopentane-1-carboxylic acid
CID 61290643
1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclopropane-1-carboxylic acid
CID 79694296
4-(2-methylpiperidin-1-yl)oxane-4-carboxylic acid
CID 82235017
1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclobutane-1-carboxylic acid
CID 81163476
1-morpholin-4-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66545433

Frequently Asked Questions

What is the IUPAC name of 4-(2,7-dioxoazepan-1-yl)oxane-4-carboxylic acid?
The IUPAC name of 4-(2,7-dioxoazepan-1-yl)oxane-4-carboxylic acid (CID 78969588) is 4-(2,7-dioxoazepan-1-yl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2,7-dioxoazepan-1-yl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2,7-dioxoazepan-1-yl)oxane-4-carboxylic acid is O=C1CCCCC(=O)N1C1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(2,7-dioxoazepan-1-yl)oxane-4-carboxylic acid?
The InChIKey is KYHWJRSMICZGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c14-9-3-1-2-4-10(15)13(9)12(11(16)17)5-7-18-8-6-12/h1-8H2,(H,16,17).
What are the key properties of 4-(2,7-dioxoazepan-1-yl)oxane-4-carboxylic acid?
4-(2,7-dioxoazepan-1-yl)oxane-4-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7-dioxoazepan-1-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 78969588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).