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

C48H86O5 — CID 165051300

IUPAC5-hydroxy-3-methylcyclopentadecan-1-one;3-methylcyclopentadecane-1,5-dione;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
InChIInChI=1S/C16H30O2.C16H28O2.C16H28O/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/h14-15,17H,2-13H2,1H3;14H,2-13H2,1H3;12,14,16H,2-11,13H2,1H3
InChIKeyPRYZGPXORHHAJK-UHFFFAOYSA-N
MW743.21 g/mol
LogP13.91
Rot. Bonds

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

5-hydroxy-3-methylcyclopentadecan-1-one;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene (PubChem CID 165051300) has the molecular formula C48H86O5 and a molecular weight of 743.21 g/mol. Its IUPAC name is 5-hydroxy-3-methylcyclopentadecan-1-one;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene.

Molecular Properties

Compound Name5-hydroxy-3-methylcyclopentadecan-1-one;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene
PubChem CID165051300
Molecular FormulaC48H86O5
Molecular Weight743.21 g/mol
Exact Mass742.65
IUPAC Name5-hydroxy-3-methylcyclopentadecan-1-one;3-methylcyclopentadecane-1,5-dione;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
InChIInChI=1S/C16H30O2.C16H28O2.C16H28O/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/h14-15,17H,2-13H2,1H3;14H,2-13H2,1H3;12,14,16H,2-11,13H2,1H3
InChIKeyPRYZGPXORHHAJK-UHFFFAOYSA-N
XLogP13.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.21
LogP ≤ 513.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-hydroxy-3-methylcyclopentadecan-1-one;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene with MolForge

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Related Compounds

5-(1-Hydroxy-2-methylbutyl)-9-methyl-3-(3-methylbut-2-enyl)decane-2,6-dione
CID 91124561
4-(3-Hydroxypropyl)-8-methyl-11-propan-2-yloxyundec-8-ene-3,7-dione
CID 91516256
butanal;butane;hexan-2-one;5-hydroxy-6-methylnonan-2-one;6-hydroxy-5-methylnonan-2-one;(E)-5-methylnon-5-en-2-one;(E)-6-methylnon-5-en-2-one;5-oxohexanal
CID 161033145
5-Hydroxy-3-methylcyclopentadecan-1-one;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene
CID 161975013
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
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
Methane;3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene
CID 165073132
5-Hydroxy-3-[(14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-en-5-yl)methyl]cyclopentadecan-1-one
CID 167030924
2-[(6E)-3-hydroxy-7,11-dimethyldodeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(6E)-3,7,11-trimethyldodeca-6,10-dienyl]cyclohexa-2,5-diene-1,4-dione
CID 172379143

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-methylcyclopentadecan-1-one;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene?
The IUPAC name of 5-hydroxy-3-methylcyclopentadecan-1-one;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene (CID 165051300) is 5-hydroxy-3-methylcyclopentadecan-1-one;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene.
What is the SMILES notation for 5-hydroxy-3-methylcyclopentadecan-1-one;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene?
The canonical SMILES for 5-hydroxy-3-methylcyclopentadecan-1-one;3-methylcyclopentadecane-1,5-dione;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.
What is the InChIKey of 5-hydroxy-3-methylcyclopentadecan-1-one;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene?
The InChIKey is PRYZGPXORHHAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.C16H28O2.C16H28O/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/h14-15,17H,2-13H2,1H3;14H,2-13H2,1H3;12,14,16H,2-11,13H2,1H3.
What are the key properties of 5-hydroxy-3-methylcyclopentadecan-1-one;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene?
5-hydroxy-3-methylcyclopentadecan-1-one;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene has a molecular weight of 743.21 g/mol, XLogP of 13.91, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-methylcyclopentadecan-1-one;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene is sourced from PubChem (CID 165051300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).