3,4-dimethylcyclohexadecane-1,6-dione;14,15-dimethyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene

C36H64O3 — CID 165064433

IUPAC3,4-dimethylcyclohexadecane-1,6-dione;14,15-dimethyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene
SMILESCC1C=C2CCCCCCCCCCC(CC1C)O2.CC1CC(=O)CCCCCCCCCCC(=O)CC1C
InChIInChI=1S/C18H32O2.C18H32O/c1-15-13-17(19)11-9-7-5-3-4-6-8-10-12-18(20)14-16(15)2;1-15-13-17-11-9-7-5-3-4-6-8-10-12-18(19-17)14-16(15)2/h15-16H,3-14H2,1-2H3;13,15-16,18H,3-12,14H2,1-2H3
InChIKeyRSRWTUGTEVCDKP-UHFFFAOYSA-N
MW544.91 g/mol
LogP10.94
Rot. Bonds

About 3,4-dimethylcyclohexadecane-1,6-dione;14,15-dimethyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene

3,4-dimethylcyclohexadecane-1,6-dione;14,15-dimethyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene (PubChem CID 165064433) has the molecular formula C36H64O3 and a molecular weight of 544.91 g/mol. Its IUPAC name is 3,4-dimethylcyclohexadecane-1,6-dione;14,15-dimethyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene.

Molecular Properties

Compound Name3,4-dimethylcyclohexadecane-1,6-dione;14,15-dimethyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene
PubChem CID165064433
Molecular FormulaC36H64O3
Molecular Weight544.91 g/mol
Exact Mass544.49
IUPAC Name3,4-dimethylcyclohexadecane-1,6-dione;14,15-dimethyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene
SMILESCC1C=C2CCCCCCCCCCC(CC1C)O2.CC1CC(=O)CCCCCCCCCCC(=O)CC1C
InChIInChI=1S/C18H32O2.C18H32O/c1-15-13-17(19)11-9-7-5-3-4-6-8-10-12-18(20)14-16(15)2;1-15-13-17-11-9-7-5-3-4-6-8-10-12-18(19-17)14-16(15)2/h15-16H,3-14H2,1-2H3;13,15-16,18H,3-12,14H2,1-2H3
InChIKeyRSRWTUGTEVCDKP-UHFFFAOYSA-N
XLogP10.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.91
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylcyclohexadecane-1,6-dione;14,15-dimethyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene?
The IUPAC name of 3,4-dimethylcyclohexadecane-1,6-dione;14,15-dimethyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene (CID 165064433) is 3,4-dimethylcyclohexadecane-1,6-dione;14,15-dimethyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene.
What is the SMILES notation for 3,4-dimethylcyclohexadecane-1,6-dione;14,15-dimethyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene?
The canonical SMILES for 3,4-dimethylcyclohexadecane-1,6-dione;14,15-dimethyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene is CC1C=C2CCCCCCCCCCC(CC1C)O2.CC1CC(=O)CCCCCCCCCCC(=O)CC1C.
What is the InChIKey of 3,4-dimethylcyclohexadecane-1,6-dione;14,15-dimethyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene?
The InChIKey is RSRWTUGTEVCDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2.C18H32O/c1-15-13-17(19)11-9-7-5-3-4-6-8-10-12-18(20)14-16(15)2;1-15-13-17-11-9-7-5-3-4-6-8-10-12-18(19-17)14-16(15)2/h15-16H,3-14H2,1-2H3;13,15-16,18H,3-12,14H2,1-2H3.
What are the key properties of 3,4-dimethylcyclohexadecane-1,6-dione;14,15-dimethyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene?
3,4-dimethylcyclohexadecane-1,6-dione;14,15-dimethyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene has a molecular weight of 544.91 g/mol, XLogP of 10.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylcyclohexadecane-1,6-dione;14,15-dimethyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene is sourced from PubChem (CID 165064433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).