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

C16H28O — CID 574519

IUPAC3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran
SMILESCC1COC2=C(CCCCCCCCCC2)C1
InChIInChI=1S/C16H28O/c1-14-12-15-10-8-6-4-2-3-5-7-9-11-16(15)17-13-14/h14H,2-13H2,1H3
InChIKeyHPYJARSYANHKJX-UHFFFAOYSA-N
MW236.40 g/mol
LogP5.21
Rot. Bonds

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

3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran (PubChem CID 574519) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran.

Molecular Properties

Compound Name3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran
PubChem CID574519
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran
SMILESCC1COC2=C(CCCCCCCCCC2)C1
InChIInChI=1S/C16H28O/c1-14-12-15-10-8-6-4-2-3-5-7-9-11-16(15)17-13-14/h14H,2-13H2,1H3
InChIKeyHPYJARSYANHKJX-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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran?
The IUPAC name of 3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran (CID 574519) is 3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran.
What is the SMILES notation for 3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran?
The canonical SMILES for 3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran is CC1COC2=C(CCCCCCCCCC2)C1.
What is the InChIKey of 3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran?
The InChIKey is HPYJARSYANHKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O/c1-14-12-15-10-8-6-4-2-3-5-7-9-11-16(15)17-13-14/h14H,2-13H2,1H3.
What are the key properties of 3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran?
3-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 3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2H-cyclododeca[b]pyran is sourced from PubChem (CID 574519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).