4-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran

C16H28O — CID 90077825

IUPAC4-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran
SMILESCC1CCOC2=C1CCCCCCCCCC2
InChIInChI=1S/C16H28O/c1-14-12-13-17-16-11-9-7-5-3-2-4-6-8-10-15(14)16/h14H,2-13H2,1H3
InChIKeyIROBGWUEPCDSJB-UHFFFAOYSA-N
MW236.40 g/mol
LogP5.21
Rot. Bonds

About 4-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran

4-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran (PubChem CID 90077825) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 4-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran.

Molecular Properties

Compound Name4-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran
PubChem CID90077825
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name4-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran
SMILESCC1CCOC2=C1CCCCCCCCCC2
InChIInChI=1S/C16H28O/c1-14-12-13-17-16-11-9-7-5-3-2-4-6-8-10-15(14)16/h14H,2-13H2,1H3
InChIKeyIROBGWUEPCDSJB-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.40
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran?
The IUPAC name of 4-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran (CID 90077825) is 4-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran.
What is the SMILES notation for 4-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran?
The canonical SMILES for 4-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran is CC1CCOC2=C1CCCCCCCCCC2.
What is the InChIKey of 4-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran?
The InChIKey is IROBGWUEPCDSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O/c1-14-12-13-17-16-11-9-7-5-3-2-4-6-8-10-15(14)16/h14H,2-13H2,1H3.
What are the key properties of 4-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran?
4-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran has a molecular weight of 236.40 g/mol, XLogP of 5.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran is sourced from PubChem (CID 90077825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).