3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;3-methylcyclopentadec-5-en-1-one;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene

C64H116O6 — CID 162287904

IUPAC3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;3-methylcyclopentadec-5-en-1-one;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene
SMILESCC1C=C2CCCCCCCCCCC(C1)O2.CC1CC(=O)CCCCCCCCCCC(=O)C1.CC1CC(O)CCCCCCCCCCC(O)C1.CC1CC=CCCCCCCCCCC(=O)C1
InChIInChI=1S/C16H32O2.C16H28O2.2C16H28O/c2*1-14-12-15(17)10-8-6-4-2-3-5-7-9-11-16(18)13-14;1-14-12-15-10-8-6-4-2-3-5-7-9-11-16(13-14)17-15;1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h14-18H,2-13H2,1H3;14H,2-13H2,1H3;12,14,16H,2-11,13H2,1H3;8,10,15H,2-7,9,11-14H2,1H3
InChIKeyWWJHVOUMSZNINA-UHFFFAOYSA-N
MW981.63 g/mol
LogP18.76
Rot. Bonds

About 3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;3-methylcyclopentadec-5-en-1-one;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene

3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;3-methylcyclopentadec-5-en-1-one;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene (PubChem CID 162287904) has the molecular formula C64H116O6 and a molecular weight of 981.63 g/mol. Its IUPAC name is 3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;3-methylcyclopentadec-5-en-1-one;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene.

Molecular Properties

Compound Name3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;3-methylcyclopentadec-5-en-1-one;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene
PubChem CID162287904
Molecular FormulaC64H116O6
Molecular Weight981.63 g/mol
Exact Mass980.88
IUPAC Name3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;3-methylcyclopentadec-5-en-1-one;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene
SMILESCC1C=C2CCCCCCCCCCC(C1)O2.CC1CC(=O)CCCCCCCCCCC(=O)C1.CC1CC(O)CCCCCCCCCCC(O)C1.CC1CC=CCCCCCCCCCC(=O)C1
InChIInChI=1S/C16H32O2.C16H28O2.2C16H28O/c2*1-14-12-15(17)10-8-6-4-2-3-5-7-9-11-16(18)13-14;1-14-12-15-10-8-6-4-2-3-5-7-9-11-16(13-14)17-15;1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h14-18H,2-13H2,1H3;14H,2-13H2,1H3;12,14,16H,2-11,13H2,1H3;8,10,15H,2-7,9,11-14H2,1H3
InChIKeyWWJHVOUMSZNINA-UHFFFAOYSA-N
XLogP18.76
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.63
LogP ≤ 518.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

12-(2,3-Dihydroxypropoxy)-11-pentadeca-6,9-dienyltricosane-10,14-dione
CID 91294429
18-(2,3-Dihydroxypropoxy)-17-pentadec-6-enylpentatriacontane-16,20-dione
CID 91497382
20-(2,3-dihydroxypropoxy)-19-[(Z)-pentadec-6-enyl]nonatriacontane-18,22-dione
CID 118914317
(Z)-1-(1,3-dihydroxypropan-2-yloxy)-13-pentylnonacos-9-en-14-one
CID 155213737
1-Cyclopentadec-7-en-1-ylethanone;1-cyclopentadec-8-en-1-ylethanone;cyclopentadec-7-en-1-ylmethanol;cyclopentadec-8-en-1-ylmethanol
CID 157716573
11-hydroxy-10-methylnonadecan-2-one;(E)-10-methylnonadec-11-en-2-one
CID 161186947
5-Hydroxy-3-methylcyclopentadecan-1-one;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene
CID 161975013
5-Hydroxy-3-methylcyclopentadecan-1-one;3-methylcyclopentadecane-1,5-dione;3-methylcyclopentadec-5-en-1-one
CID 162287913
3-Methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene
CID 164978487
3-methylcyclopentadecane-1,5-dione;(1Z)-14-methyl-16-oxabicyclo[10.3.1]hexadec-1-ene;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene
CID 165035126
3-Methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene
CID 165042235
5-Hydroxy-3-methylcyclopentadecan-1-one;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene
CID 165051300

Frequently Asked Questions

What is the IUPAC name of 3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;3-methylcyclopentadec-5-en-1-one;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene?
The IUPAC name of 3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;3-methylcyclopentadec-5-en-1-one;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene (CID 162287904) is 3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;3-methylcyclopentadec-5-en-1-one;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene.
What is the SMILES notation for 3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;3-methylcyclopentadec-5-en-1-one;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene?
The canonical SMILES for 3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;3-methylcyclopentadec-5-en-1-one;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene is CC1C=C2CCCCCCCCCCC(C1)O2.CC1CC(=O)CCCCCCCCCCC(=O)C1.CC1CC(O)CCCCCCCCCCC(O)C1.CC1CC=CCCCCCCCCCC(=O)C1.
What is the InChIKey of 3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;3-methylcyclopentadec-5-en-1-one;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene?
The InChIKey is WWJHVOUMSZNINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C16H28O2.2C16H28O/c2*1-14-12-15(17)10-8-6-4-2-3-5-7-9-11-16(18)13-14;1-14-12-15-10-8-6-4-2-3-5-7-9-11-16(13-14)17-15;1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h14-18H,2-13H2,1H3;14H,2-13H2,1H3;12,14,16H,2-11,13H2,1H3;8,10,15H,2-7,9,11-14H2,1H3.
What are the key properties of 3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;3-methylcyclopentadec-5-en-1-one;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene?
3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;3-methylcyclopentadec-5-en-1-one;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene has a molecular weight of 981.63 g/mol, XLogP of 18.76, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;3-methylcyclopentadec-5-en-1-one;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene is sourced from PubChem (CID 162287904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).