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

C49H92O5 — CID 165073132

IUPACmethane;3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene
SMILESC.CC1C=C2CCCCCCCCCCC(C1)O2.CC1CC(=O)CCCCCCCCCCC(=O)C1.CC1CC(O)CCCCCCCCCCC(O)C1
InChIInChI=1S/C16H32O2.C16H28O2.C16H28O.CH4/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;/h14-18H,2-13H2,1H3;14H,2-13H2,1H3;12,14,16H,2-11,13H2,1H3;1H4
InChIKeyTWCGIXHUTCLRRU-UHFFFAOYSA-N
MW761.27 g/mol
LogP14.34
Rot. Bonds

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

methane;3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene (PubChem CID 165073132) has the molecular formula C49H92O5 and a molecular weight of 761.27 g/mol. Its IUPAC name is methane;3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene.

Molecular Properties

Compound Namemethane;3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene
PubChem CID165073132
Molecular FormulaC49H92O5
Molecular Weight761.27 g/mol
Exact Mass760.69
IUPAC Namemethane;3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene
SMILESC.CC1C=C2CCCCCCCCCCC(C1)O2.CC1CC(=O)CCCCCCCCCCC(=O)C1.CC1CC(O)CCCCCCCCCCC(O)C1
InChIInChI=1S/C16H32O2.C16H28O2.C16H28O.CH4/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;/h14-18H,2-13H2,1H3;14H,2-13H2,1H3;12,14,16H,2-11,13H2,1H3;1H4
InChIKeyTWCGIXHUTCLRRU-UHFFFAOYSA-N
XLogP14.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.27
LogP ≤ 514.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-Hydroxy-3-methylcyclopentadecan-1-one;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene
CID 165051300
5-Hydroxy-3-[(14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-en-5-yl)methyl]cyclopentadecan-1-one
CID 167030924
(6,10-dihydroxy-9-nonylpentacosyl) (Z)-octadec-9-enoate
CID 175008600
methyl (4R)-4-[(2S,3S)-6-[(3R,4S,7S)-4-hydroxy-3,7-dimethyl-8-oxononyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]pentanoate
CID 9978078

Frequently Asked Questions

What is the IUPAC name of methane;3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene?
The IUPAC name of methane;3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene (CID 165073132) is methane;3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene.
What is the SMILES notation for methane;3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene?
The canonical SMILES for methane;3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene is C.CC1C=C2CCCCCCCCCCC(C1)O2.CC1CC(=O)CCCCCCCCCCC(=O)C1.CC1CC(O)CCCCCCCCCCC(O)C1.
What is the InChIKey of methane;3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene?
The InChIKey is TWCGIXHUTCLRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C16H28O2.C16H28O.CH4/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;/h14-18H,2-13H2,1H3;14H,2-13H2,1H3;12,14,16H,2-11,13H2,1H3;1H4.
What are the key properties of methane;3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene?
methane;3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene has a molecular weight of 761.27 g/mol, XLogP of 14.34, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene is sourced from PubChem (CID 165073132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).