12,12,13,13,14,14-hexamethyl-oxacyclotetradecan-3-one

C19H36O2 — CID 67248609

IUPAC12,12,13,13,14,14-hexamethyl-oxacyclotetradecan-3-one
SMILESCC1(C)CCCCCCCCC(=O)COC(C)(C)C1(C)C
InChIInChI=1S/C19H36O2/c1-17(2)14-12-10-8-7-9-11-13-16(20)15-21-19(5,6)18(17,3)4/h7-15H2,1-6H3
InChIKeyXDDSJMSRYDSFDJ-UHFFFAOYSA-N
MW296.50 g/mol
LogP5.54
Rot. Bonds

About 12,12,13,13,14,14-hexamethyl-oxacyclotetradecan-3-one

12,12,13,13,14,14-hexamethyl-oxacyclotetradecan-3-one (PubChem CID 67248609) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is 12,12,13,13,14,14-hexamethyl-oxacyclotetradecan-3-one.

Molecular Properties

Compound Name12,12,13,13,14,14-hexamethyl-oxacyclotetradecan-3-one
PubChem CID67248609
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Name12,12,13,13,14,14-hexamethyl-oxacyclotetradecan-3-one
SMILESCC1(C)CCCCCCCCC(=O)COC(C)(C)C1(C)C
InChIInChI=1S/C19H36O2/c1-17(2)14-12-10-8-7-9-11-13-16(20)15-21-19(5,6)18(17,3)4/h7-15H2,1-6H3
InChIKeyXDDSJMSRYDSFDJ-UHFFFAOYSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12,12,13,13,14,14-hexamethyl-oxacyclotetradecan-3-one?
The IUPAC name of 12,12,13,13,14,14-hexamethyl-oxacyclotetradecan-3-one (CID 67248609) is 12,12,13,13,14,14-hexamethyl-oxacyclotetradecan-3-one.
What is the SMILES notation for 12,12,13,13,14,14-hexamethyl-oxacyclotetradecan-3-one?
The canonical SMILES for 12,12,13,13,14,14-hexamethyl-oxacyclotetradecan-3-one is CC1(C)CCCCCCCCC(=O)COC(C)(C)C1(C)C.
What is the InChIKey of 12,12,13,13,14,14-hexamethyl-oxacyclotetradecan-3-one?
The InChIKey is XDDSJMSRYDSFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-17(2)14-12-10-8-7-9-11-13-16(20)15-21-19(5,6)18(17,3)4/h7-15H2,1-6H3.
What are the key properties of 12,12,13,13,14,14-hexamethyl-oxacyclotetradecan-3-one?
12,12,13,13,14,14-hexamethyl-oxacyclotetradecan-3-one has a molecular weight of 296.50 g/mol, XLogP of 5.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,13,13,14,14-hexamethyl-oxacyclotetradecan-3-one is sourced from PubChem (CID 67248609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).