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

C16H26O2 — CID 21482422

IUPAC3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-one
SMILESCC1CC2=C(CCCCCCCCCC2)OC1=O
InChIInChI=1S/C16H26O2/c1-13-12-14-10-8-6-4-2-3-5-7-9-11-15(14)18-16(13)17/h13H,2-12H2,1H3
InChIKeyJCSJUJPFQBUIDN-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.74
Rot. Bonds

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

3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-one (PubChem CID 21482422) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-one.

Molecular Properties

Compound Name3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-one
PubChem CID21482422
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-one
SMILESCC1CC2=C(CCCCCCCCCC2)OC1=O
InChIInChI=1S/C16H26O2/c1-13-12-14-10-8-6-4-2-3-5-7-9-11-15(14)18-16(13)17/h13H,2-12H2,1H3
InChIKeyJCSJUJPFQBUIDN-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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-dodecahydrocyclododeca[b]pyran-2-one?
The IUPAC name of 3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-one (CID 21482422) is 3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-one.
What is the SMILES notation for 3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-one?
The canonical SMILES for 3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-one is CC1CC2=C(CCCCCCCCCC2)OC1=O.
What is the InChIKey of 3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-one?
The InChIKey is JCSJUJPFQBUIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-13-12-14-10-8-6-4-2-3-5-7-9-11-15(14)18-16(13)17/h13H,2-12H2,1H3.
What are the key properties of 3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-one?
3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-one has a molecular weight of 250.38 g/mol, XLogP of 4.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 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-dodecahydrocyclododeca[b]pyran-2-one is sourced from PubChem (CID 21482422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).