(12S)-12-methyl-1-oxacyclododec-3-en-2-one

C12H20O2 — CID 154368626

IUPAC(12S)-12-methyl-1-oxacyclododec-3-en-2-one
SMILESC[C@H]1CCCCCCCC=CC(=O)O1
InChIInChI=1S/C12H20O2/c1-11-9-7-5-3-2-4-6-8-10-12(13)14-11/h8,10-11H,2-7,9H2,1H3/t11-/m0/s1
InChIKeyVFKYUNPLGDFGQW-NSHDSACASA-N
MW196.29 g/mol
LogP3.22
Rot. Bonds

About (12S)-12-methyl-1-oxacyclododec-3-en-2-one

(12S)-12-methyl-1-oxacyclododec-3-en-2-one (PubChem CID 154368626) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (12S)-12-methyl-1-oxacyclododec-3-en-2-one.

Molecular Properties

Compound Name(12S)-12-methyl-1-oxacyclododec-3-en-2-one
PubChem CID154368626
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(12S)-12-methyl-1-oxacyclododec-3-en-2-one
SMILESC[C@H]1CCCCCCCC=CC(=O)O1
InChIInChI=1S/C12H20O2/c1-11-9-7-5-3-2-4-6-8-10-12(13)14-11/h8,10-11H,2-7,9H2,1H3/t11-/m0/s1
InChIKeyVFKYUNPLGDFGQW-NSHDSACASA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (12S)-12-methyl-1-oxacyclododec-3-en-2-one?
The IUPAC name of (12S)-12-methyl-1-oxacyclododec-3-en-2-one (CID 154368626) is (12S)-12-methyl-1-oxacyclododec-3-en-2-one.
What is the SMILES notation for (12S)-12-methyl-1-oxacyclododec-3-en-2-one?
The canonical SMILES for (12S)-12-methyl-1-oxacyclododec-3-en-2-one is C[C@H]1CCCCCCCC=CC(=O)O1.
What is the InChIKey of (12S)-12-methyl-1-oxacyclododec-3-en-2-one?
The InChIKey is VFKYUNPLGDFGQW-NSHDSACASA-N. The full InChI is InChI=1S/C12H20O2/c1-11-9-7-5-3-2-4-6-8-10-12(13)14-11/h8,10-11H,2-7,9H2,1H3/t11-/m0/s1.
What are the key properties of (12S)-12-methyl-1-oxacyclododec-3-en-2-one?
(12S)-12-methyl-1-oxacyclododec-3-en-2-one has a molecular weight of 196.29 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-methyl-1-oxacyclododec-3-en-2-one is sourced from PubChem (CID 154368626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).