9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid

C20H34O7 — CID 175101146

IUPAC9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid
SMILESCCCCCC1CCC(CCCCC)OC(=O)CC(O)(C(=O)O)CC(=O)O1
InChIInChI=1S/C20H34O7/c1-3-5-7-9-15-11-12-16(10-8-6-4-2)27-18(22)14-20(25,19(23)24)13-17(21)26-15/h15-16,25H,3-14H2,1-2H3,(H,23,24)
InChIKeyHLBKTGBANJNMBY-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.36
Rot. Bonds9

About 9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid

9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid (PubChem CID 175101146) has the molecular formula C20H34O7 and a molecular weight of 386.49 g/mol. Its IUPAC name is 9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid.

Molecular Properties

Compound Name9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid
PubChem CID175101146
Molecular FormulaC20H34O7
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Name9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid
SMILESCCCCCC1CCC(CCCCC)OC(=O)CC(O)(C(=O)O)CC(=O)O1
InChIInChI=1S/C20H34O7/c1-3-5-7-9-15-11-12-16(10-8-6-4-2)27-18(22)14-20(25,19(23)24)13-17(21)26-15/h15-16,25H,3-14H2,1-2H3,(H,23,24)
InChIKeyHLBKTGBANJNMBY-UHFFFAOYSA-N
XLogP3.36
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-tridecyloxolan-2-one
CID 11065462
5-octyloxolan-2-one
CID 16821
(5S)-5-pentacosyloxolan-2-one
CID 11102176
6-icosyloxan-2-one
CID 100966702
(2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 57409556
(5R)-5-butyloxolan-2-one
CID 7057971
1-hydroxy-4-pentylcyclohexane-1-carboxylic acid
CID 118325551
4-dodecyloxetan-2-one
CID 90110174
8-octyloxocan-2-one
CID 90108064
(5S)-5-tetradec-5-ynyloxolan-2-one
CID 171341399
2-oxo-5-pentyloxolane-3-carboxylic acid
CID 131751115
(1R,6R,12R)-1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione
CID 11727136

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid?
The IUPAC name of 9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid (CID 175101146) is 9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid.
What is the SMILES notation for 9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid?
The canonical SMILES for 9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid is CCCCCC1CCC(CCCCC)OC(=O)CC(O)(C(=O)O)CC(=O)O1.
What is the InChIKey of 9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid?
The InChIKey is HLBKTGBANJNMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O7/c1-3-5-7-9-15-11-12-16(10-8-6-4-2)27-18(22)14-20(25,19(23)24)13-17(21)26-15/h15-16,25H,3-14H2,1-2H3,(H,23,24).
What are the key properties of 9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid?
9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid has a molecular weight of 386.49 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid is sourced from PubChem (CID 175101146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).