3-methylcyclohexadecane-1,6-dione;14-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene;15-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene

C51H90O4 — CID 165024644

IUPAC3-methylcyclohexadecane-1,6-dione;14-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene;15-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene
SMILESCC1C=C2CCCCCCCCCCC(CC1)O2.CC1CC=C2CCCCCCCCCCC(C1)O2.CC1CCC(=O)CCCCCCCCCCC(=O)C1
InChIInChI=1S/C17H30O2.2C17H30O/c1-15-12-13-16(18)10-8-6-4-2-3-5-7-9-11-17(19)14-15;2*1-15-12-13-16-10-8-6-4-2-3-5-7-9-11-17(14-15)18-16/h15H,2-14H2,1H3;14-16H,2-13H2,1H3;13,15,17H,2-12,14H2,1H3
InChIKeyLRKZUAMYXDESSH-UHFFFAOYSA-N
MW767.28 g/mol
LogP16.05
Rot. Bonds

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

3-methylcyclohexadecane-1,6-dione;14-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene;15-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene (PubChem CID 165024644) has the molecular formula C51H90O4 and a molecular weight of 767.28 g/mol. Its IUPAC name is 3-methylcyclohexadecane-1,6-dione;14-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene;15-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene.

Molecular Properties

Compound Name3-methylcyclohexadecane-1,6-dione;14-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene;15-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene
PubChem CID165024644
Molecular FormulaC51H90O4
Molecular Weight767.28 g/mol
Exact Mass766.68
IUPAC Name3-methylcyclohexadecane-1,6-dione;14-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene;15-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene
SMILESCC1C=C2CCCCCCCCCCC(CC1)O2.CC1CC=C2CCCCCCCCCCC(C1)O2.CC1CCC(=O)CCCCCCCCCCC(=O)C1
InChIInChI=1S/C17H30O2.2C17H30O/c1-15-12-13-16(18)10-8-6-4-2-3-5-7-9-11-17(19)14-15;2*1-15-12-13-16-10-8-6-4-2-3-5-7-9-11-17(14-15)18-16/h15H,2-14H2,1H3;14-16H,2-13H2,1H3;13,15,17H,2-12,14H2,1H3
InChIKeyLRKZUAMYXDESSH-UHFFFAOYSA-N
XLogP16.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.28
LogP ≤ 516.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methylcyclohexadecane-1,6-dione;14-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene;15-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methylcyclohexadecane-1,6-dione;14-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene;15-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene?
The IUPAC name of 3-methylcyclohexadecane-1,6-dione;14-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene;15-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene (CID 165024644) is 3-methylcyclohexadecane-1,6-dione;14-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene;15-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene.
What is the SMILES notation for 3-methylcyclohexadecane-1,6-dione;14-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene;15-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene?
The canonical SMILES for 3-methylcyclohexadecane-1,6-dione;14-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene;15-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene is CC1C=C2CCCCCCCCCCC(CC1)O2.CC1CC=C2CCCCCCCCCCC(C1)O2.CC1CCC(=O)CCCCCCCCCCC(=O)C1.
What is the InChIKey of 3-methylcyclohexadecane-1,6-dione;14-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene;15-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene?
The InChIKey is LRKZUAMYXDESSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2.2C17H30O/c1-15-12-13-16(18)10-8-6-4-2-3-5-7-9-11-17(19)14-15;2*1-15-12-13-16-10-8-6-4-2-3-5-7-9-11-17(14-15)18-16/h15H,2-14H2,1H3;14-16H,2-13H2,1H3;13,15,17H,2-12,14H2,1H3.
What are the key properties of 3-methylcyclohexadecane-1,6-dione;14-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene;15-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene?
3-methylcyclohexadecane-1,6-dione;14-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene;15-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene has a molecular weight of 767.28 g/mol, XLogP of 16.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclohexadecane-1,6-dione;14-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene;15-methyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene is sourced from PubChem (CID 165024644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).