2-tert-butyl-1,3-dioxacyclotridecane-4,13-dione

C15H26O4 — CID 140975649

IUPAC2-tert-butyl-1,3-dioxacyclotridecane-4,13-dione
SMILESCC(C)(C)C1OC(=O)CCCCCCCCC(=O)O1
InChIInChI=1S/C15H26O4/c1-15(2,3)14-18-12(16)10-8-6-4-5-7-9-11-13(17)19-14/h14H,4-11H2,1-3H3
InChIKeySWXYCSLUGYZFCV-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.58
Rot. Bonds

About 2-tert-butyl-1,3-dioxacyclotridecane-4,13-dione

2-tert-butyl-1,3-dioxacyclotridecane-4,13-dione (PubChem CID 140975649) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-tert-butyl-1,3-dioxacyclotridecane-4,13-dione.

Molecular Properties

Compound Name2-tert-butyl-1,3-dioxacyclotridecane-4,13-dione
PubChem CID140975649
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name2-tert-butyl-1,3-dioxacyclotridecane-4,13-dione
SMILESCC(C)(C)C1OC(=O)CCCCCCCCC(=O)O1
InChIInChI=1S/C15H26O4/c1-15(2,3)14-18-12(16)10-8-6-4-5-7-9-11-13(17)19-14/h14H,4-11H2,1-3H3
InChIKeySWXYCSLUGYZFCV-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-tert-butyloxan-2-one;ethane
CID 144908512
2-(2,4-dihydroxypentan-2-yl)-1,3-dioxonane-4,9-dione
CID 140942877
(15S)-15-methyl-oxacyclopentadecan-2-one
CID 86278289
(16R)-16-methyl-oxacyclohexadecan-2-one
CID 10978020
(14R)-14-methyl-oxacyclotetradecan-2-one
CID 11009676
2,3-dipropyl-1,4-dioxacyclotetradecane-5,14-dione
CID 139948458
(2R)-2-methyl-1,4-dioxacyclotetradecane-5,14-dione
CID 7075077
2-methyl-1,4-dioxacyclooctadecane-5,18-dione
CID 18006200
9,10-dimethyloxecan-2-one
CID 102227238
16-ethyl-oxacyclohexadecan-2-one
CID 71324140
(2R)-2-tert-butyl-6,6-dimethyl-1,3-dioxan-4-one
CID 14114159
(9R)-9-ethyloxonan-2-one
CID 54340758

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-dioxacyclotridecane-4,13-dione?
The IUPAC name of 2-tert-butyl-1,3-dioxacyclotridecane-4,13-dione (CID 140975649) is 2-tert-butyl-1,3-dioxacyclotridecane-4,13-dione.
What is the SMILES notation for 2-tert-butyl-1,3-dioxacyclotridecane-4,13-dione?
The canonical SMILES for 2-tert-butyl-1,3-dioxacyclotridecane-4,13-dione is CC(C)(C)C1OC(=O)CCCCCCCCC(=O)O1.
What is the InChIKey of 2-tert-butyl-1,3-dioxacyclotridecane-4,13-dione?
The InChIKey is SWXYCSLUGYZFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-15(2,3)14-18-12(16)10-8-6-4-5-7-9-11-13(17)19-14/h14H,4-11H2,1-3H3.
What are the key properties of 2-tert-butyl-1,3-dioxacyclotridecane-4,13-dione?
2-tert-butyl-1,3-dioxacyclotridecane-4,13-dione has a molecular weight of 270.37 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-dioxacyclotridecane-4,13-dione is sourced from PubChem (CID 140975649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).