(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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Related Compounds

(3E,14R)-14-methyl-1-oxacyclotetradec-3-en-2-one
CID 11127961
(6Z)-14-methyl-1-oxacyclotetradec-6-en-2-one
CID 10857106
(3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one
CID 162811668
(6Z,12S)-12-methyl-1-oxacyclododec-6-en-2-one
CID 163188101
(3Z,5R,6S,7R,18S)-5,6,7-trihydroxy-18-methyl-1-oxacyclooctadec-3-en-2-one
CID 102067217
(4R)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
CID 162811856
(3E,5S,8S,11E,16S)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one
CID 176812223
(3E,8R,11E,13E,16R)-8-hydroxy-16-methyl-1-oxacyclohexadeca-3,11,13-trien-2-one
CID 38357897
(10Z,13Z)-18-methyl-1-oxacyclooctadeca-10,13-dien-2-one
CID 165161785
(1R,2R,3Z,7S,11Z,13R,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 18390293
(1S,2R,3E,7R,11Z,13R,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 11893225
(1R,2R,3E,7S,11E)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 70832428

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).