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

C48H84O4 — CID 165035126

IUPAC3-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
SMILESCC1C/C2=C/CCCCCCCCCC(C1)O2.CC1C=C2CCCCCCCCCCC(C1)O2.CC1CC(=O)CCCCCCCCCCC(=O)C1
InChIInChI=1S/C16H28O2.2C16H28O/c1-14-12-15(17)10-8-6-4-2-3-5-7-9-11-16(18)13-14;2*1-14-12-15-10-8-6-4-2-3-5-7-9-11-16(13-14)17-15/h14H,2-13H2,1H3;12,14,16H,2-11,13H2,1H3;10,14,16H,2-9,11-13H2,1H3/b;;15-10-
InChIKeyNGMXQCRKWLMDNC-FURHJJLDSA-N
MW725.20 g/mol
LogP14.88
Rot. Bonds

About 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

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 (PubChem CID 165035126) has the molecular formula C48H84O4 and a molecular weight of 725.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID165035126
Molecular FormulaC48H84O4
Molecular Weight725.20 g/mol
Exact Mass724.64
IUPAC Name3-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
SMILESCC1C/C2=C/CCCCCCCCCC(C1)O2.CC1C=C2CCCCCCCCCCC(C1)O2.CC1CC(=O)CCCCCCCCCCC(=O)C1
InChIInChI=1S/C16H28O2.2C16H28O/c1-14-12-15(17)10-8-6-4-2-3-5-7-9-11-16(18)13-14;2*1-14-12-15-10-8-6-4-2-3-5-7-9-11-16(13-14)17-15/h14H,2-13H2,1H3;12,14,16H,2-11,13H2,1H3;10,14,16H,2-9,11-13H2,1H3/b;;15-10-
InChIKeyNGMXQCRKWLMDNC-FURHJJLDSA-N
XLogP14.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.20
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2-methoxy-6-methyloct-1-ene;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one
CID 157316960
2-methoxy-6-methyloctane;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one
CID 159247091
Propan-2-yl 3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;propan-2-yl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
CID 160350868
3-Ethoxycyclohex-2-en-1-one;3-ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one
CID 161747721
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
3-Methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene
CID 164978487
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
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
3,4-Dimethylcyclohexadecane-1,6-dione;14,15-dimethyl-17-oxabicyclo[10.4.1]heptadec-1(16)-ene
CID 165064433
Methane;3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene
CID 165073132
(Z,9S,14S)-12-ethyl-3,14-dimethoxy-9,11-dimethylhexadec-3-en-6-one
CID 173477301

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C/C2=C/CCCCCCCCCC(C1)O2.CC1C=C2CCCCCCCCCCC(C1)O2.CC1CC(=O)CCCCCCCCCCC(=O)C1.
What is the InChIKey of 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?
The InChIKey is NGMXQCRKWLMDNC-FURHJJLDSA-N. The full InChI is InChI=1S/C16H28O2.2C16H28O/c1-14-12-15(17)10-8-6-4-2-3-5-7-9-11-16(18)13-14;2*1-14-12-15-10-8-6-4-2-3-5-7-9-11-16(13-14)17-15/h14H,2-13H2,1H3;12,14,16H,2-11,13H2,1H3;10,14,16H,2-9,11-13H2,1H3/b;;15-10-.
What are the key properties of 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?
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 has a molecular weight of 725.20 g/mol, XLogP of 14.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165035126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).