12,17-dibutyl-1,4,7,10-tetraoxacyclooctadec-14-yne-11,18-dione

C22H36O6 — CID 14045213

IUPAC12,17-dibutyl-1,4,7,10-tetraoxacyclooctadec-14-yne-11,18-dione
SMILESCCCCC1CC#CCC(CCCC)C(=O)OCCOCCOCCOC1=O
InChIInChI=1S/C22H36O6/c1-3-5-9-19-11-7-8-12-20(10-6-4-2)22(24)28-18-16-26-14-13-25-15-17-27-21(19)23/h19-20H,3-6,9-18H2,1-2H3
InChIKeyNGNQAVCKIJJILO-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.52
Rot. Bonds6

About 12,17-dibutyl-1,4,7,10-tetraoxacyclooctadec-14-yne-11,18-dione

12,17-dibutyl-1,4,7,10-tetraoxacyclooctadec-14-yne-11,18-dione (PubChem CID 14045213) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is 12,17-dibutyl-1,4,7,10-tetraoxacyclooctadec-14-yne-11,18-dione.

Molecular Properties

Compound Name12,17-dibutyl-1,4,7,10-tetraoxacyclooctadec-14-yne-11,18-dione
PubChem CID14045213
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name12,17-dibutyl-1,4,7,10-tetraoxacyclooctadec-14-yne-11,18-dione
SMILESCCCCC1CC#CCC(CCCC)C(=O)OCCOCCOCCOC1=O
InChIInChI=1S/C22H36O6/c1-3-5-9-19-11-7-8-12-20(10-6-4-2)22(24)28-18-16-26-14-13-25-15-17-27-21(19)23/h19-20H,3-6,9-18H2,1-2H3
InChIKeyNGNQAVCKIJJILO-UHFFFAOYSA-N
XLogP3.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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3-(3-pentoxypropyl)oxan-2-one
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3-butyl-5-methyloxolan-2-one;ethane
CID 143288540
(3R)-3-(3-fluoropropyl)oxolan-2-one
CID 21309758
3-butyloxiran-2-one
CID 18762090
1,3-dioxolan-2-one;heptane
CID 174901470
1,4-dioxane;tetradecane
CID 159034856

Frequently Asked Questions

What is the IUPAC name of 12,17-dibutyl-1,4,7,10-tetraoxacyclooctadec-14-yne-11,18-dione?
The IUPAC name of 12,17-dibutyl-1,4,7,10-tetraoxacyclooctadec-14-yne-11,18-dione (CID 14045213) is 12,17-dibutyl-1,4,7,10-tetraoxacyclooctadec-14-yne-11,18-dione.
What is the SMILES notation for 12,17-dibutyl-1,4,7,10-tetraoxacyclooctadec-14-yne-11,18-dione?
The canonical SMILES for 12,17-dibutyl-1,4,7,10-tetraoxacyclooctadec-14-yne-11,18-dione is CCCCC1CC#CCC(CCCC)C(=O)OCCOCCOCCOC1=O.
What is the InChIKey of 12,17-dibutyl-1,4,7,10-tetraoxacyclooctadec-14-yne-11,18-dione?
The InChIKey is NGNQAVCKIJJILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O6/c1-3-5-9-19-11-7-8-12-20(10-6-4-2)22(24)28-18-16-26-14-13-25-15-17-27-21(19)23/h19-20H,3-6,9-18H2,1-2H3.
What are the key properties of 12,17-dibutyl-1,4,7,10-tetraoxacyclooctadec-14-yne-11,18-dione?
12,17-dibutyl-1,4,7,10-tetraoxacyclooctadec-14-yne-11,18-dione has a molecular weight of 396.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,17-dibutyl-1,4,7,10-tetraoxacyclooctadec-14-yne-11,18-dione is sourced from PubChem (CID 14045213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).