(4Z,12S)-12-methyl-1-oxacyclododec-4-en-2-one

C12H20O2 — CID 6440782

IUPAC(4Z,12S)-12-methyl-1-oxacyclododec-4-en-2-one
SMILESC[C@H]1CCCCCC/C=C\CC(=O)O1
InChIInChI=1S/C12H20O2/c1-11-9-7-5-3-2-4-6-8-10-12(13)14-11/h6,8,11H,2-5,7,9-10H2,1H3/b8-6-/t11-/m0/s1
InChIKeyIIBFPGGSICFOHJ-JYKYSHPRSA-N
MW196.29 g/mol
LogP3.22
Rot. Bonds

About (4Z,12S)-12-methyl-1-oxacyclododec-4-en-2-one

(4Z,12S)-12-methyl-1-oxacyclododec-4-en-2-one (PubChem CID 6440782) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (4Z,12S)-12-methyl-1-oxacyclododec-4-en-2-one.

Molecular Properties

Compound Name(4Z,12S)-12-methyl-1-oxacyclododec-4-en-2-one
PubChem CID6440782
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(4Z,12S)-12-methyl-1-oxacyclododec-4-en-2-one
SMILESC[C@H]1CCCCCC/C=C\CC(=O)O1
InChIInChI=1S/C12H20O2/c1-11-9-7-5-3-2-4-6-8-10-12(13)14-11/h6,8,11H,2-5,7,9-10H2,1H3/b8-6-/t11-/m0/s1
InChIKeyIIBFPGGSICFOHJ-JYKYSHPRSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,12S)-12-methyl-1-oxacyclododec-4-en-2-one?
The IUPAC name of (4Z,12S)-12-methyl-1-oxacyclododec-4-en-2-one (CID 6440782) is (4Z,12S)-12-methyl-1-oxacyclododec-4-en-2-one.
What is the SMILES notation for (4Z,12S)-12-methyl-1-oxacyclododec-4-en-2-one?
The canonical SMILES for (4Z,12S)-12-methyl-1-oxacyclododec-4-en-2-one is C[C@H]1CCCCCC/C=C\CC(=O)O1.
What is the InChIKey of (4Z,12S)-12-methyl-1-oxacyclododec-4-en-2-one?
The InChIKey is IIBFPGGSICFOHJ-JYKYSHPRSA-N. The full InChI is InChI=1S/C12H20O2/c1-11-9-7-5-3-2-4-6-8-10-12(13)14-11/h6,8,11H,2-5,7,9-10H2,1H3/b8-6-/t11-/m0/s1.
What are the key properties of (4Z,12S)-12-methyl-1-oxacyclododec-4-en-2-one?
(4Z,12S)-12-methyl-1-oxacyclododec-4-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 (4Z,12S)-12-methyl-1-oxacyclododec-4-en-2-one is sourced from PubChem (CID 6440782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).