(9E,12S)-12-methyl-1-oxacyclododec-9-en-2-one

C12H20O2 — CID 122213338

IUPAC(9E,12S)-12-methyl-1-oxacyclododec-9-en-2-one
SMILESC[C@H]1C/C=C/CCCCCCC(=O)O1
InChIInChI=1S/C12H20O2/c1-11-9-7-5-3-2-4-6-8-10-12(13)14-11/h5,7,11H,2-4,6,8-10H2,1H3/b7-5+/t11-/m0/s1
InChIKeyIYNKPPZNZQQWKC-ZRQQLDRUSA-N
MW196.29 g/mol
LogP3.22
Rot. Bonds

About (9E,12S)-12-methyl-1-oxacyclododec-9-en-2-one

(9E,12S)-12-methyl-1-oxacyclododec-9-en-2-one (PubChem CID 122213338) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (9E,12S)-12-methyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(9E,12S)-12-methyl-1-oxacyclododec-9-en-2-one
PubChem CID122213338
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(9E,12S)-12-methyl-1-oxacyclododec-9-en-2-one
SMILESC[C@H]1C/C=C/CCCCCCC(=O)O1
InChIInChI=1S/C12H20O2/c1-11-9-7-5-3-2-4-6-8-10-12(13)14-11/h5,7,11H,2-4,6,8-10H2,1H3/b7-5+/t11-/m0/s1
InChIKeyIYNKPPZNZQQWKC-ZRQQLDRUSA-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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Related Compounds

(4Z)-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 10583234
(6Z)-14-methyl-1-oxacyclotetradec-6-en-2-one
CID 10857106
(10Z,13Z)-18-methyl-1-oxacyclooctadeca-10,13-dien-2-one
CID 165161785
(6Z,12S)-12-methyl-1-oxacyclododec-6-en-2-one
CID 163188101
(8Z,11Z,14Z)-16-methyl-1-oxacyclohexadeca-8,11,14-trien-2-one
CID 165161756
(8E,10S,14S)-10-hydroxy-14-methyl-1-oxacyclotetradec-8-en-2-one
CID 135056835
(6Z,9Z,14S)-14-methyl-1-oxacyclotetradeca-6,9-dien-2-one
CID 56936049
13-methyl-1-oxacyclopentadec-10-en-2-one
CID 54131551
(15S)-15-methyl-oxacyclopentadecan-2-one
CID 86278289
(16R)-16-methyl-oxacyclohexadecan-2-one
CID 10978020
(14R)-14-methyl-oxacyclotetradecan-2-one
CID 11009676
14,16-dimethyl-1-oxacyclohexadec-13-en-2-one
CID 78098447

Frequently Asked Questions

What is the IUPAC name of (9E,12S)-12-methyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (9E,12S)-12-methyl-1-oxacyclododec-9-en-2-one (CID 122213338) is (9E,12S)-12-methyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (9E,12S)-12-methyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (9E,12S)-12-methyl-1-oxacyclododec-9-en-2-one is C[C@H]1C/C=C/CCCCCCC(=O)O1.
What is the InChIKey of (9E,12S)-12-methyl-1-oxacyclododec-9-en-2-one?
The InChIKey is IYNKPPZNZQQWKC-ZRQQLDRUSA-N. The full InChI is InChI=1S/C12H20O2/c1-11-9-7-5-3-2-4-6-8-10-12(13)14-11/h5,7,11H,2-4,6,8-10H2,1H3/b7-5+/t11-/m0/s1.
What are the key properties of (9E,12S)-12-methyl-1-oxacyclododec-9-en-2-one?
(9E,12S)-12-methyl-1-oxacyclododec-9-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 (9E,12S)-12-methyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 122213338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).