methyl (E)-12-oxododec-9-enoate

C13H22O3 — CID 5364512

IUPACmethyl (E)-12-oxododec-9-enoate
SMILESCOC(=O)CCCCCCC/C=C/CC=O
InChIInChI=1S/C13H22O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h6,8,12H,2-5,7,9-11H2,1H3/b8-6+
InChIKeyQMLVRFHLQFNZEI-SOFGYWHQSA-N
MW226.32 g/mol
LogP3.04
Rot. Bonds10

About methyl (E)-12-oxododec-9-enoate

methyl (E)-12-oxododec-9-enoate (PubChem CID 5364512) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl (E)-12-oxododec-9-enoate.

Molecular Properties

Compound Namemethyl (E)-12-oxododec-9-enoate
PubChem CID5364512
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl (E)-12-oxododec-9-enoate
SMILESCOC(=O)CCCCCCC/C=C/CC=O
InChIInChI=1S/C13H22O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h6,8,12H,2-5,7,9-11H2,1H3/b8-6+
InChIKeyQMLVRFHLQFNZEI-SOFGYWHQSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl hexadeca-9,12-dienoate
CID 549033
methyl icosa-8,11,14-trienoate
CID 519411
methyl octadeca-6,9-dienoate
CID 549027
methyl (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate
CID 66558754
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (8Z,11Z,14Z)-octadeca-8,11,14-trienoate
CID 102177602
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
dimethyl (E)-hexacos-3-enedioate
CID 118195406
methyl (7Z,11Z,14Z)-icosa-7,11,14-trienoate
CID 91694374

Frequently Asked Questions

What is the IUPAC name of methyl (E)-12-oxododec-9-enoate?
The IUPAC name of methyl (E)-12-oxododec-9-enoate (CID 5364512) is methyl (E)-12-oxododec-9-enoate.
What is the SMILES notation for methyl (E)-12-oxododec-9-enoate?
The canonical SMILES for methyl (E)-12-oxododec-9-enoate is COC(=O)CCCCCCC/C=C/CC=O.
What is the InChIKey of methyl (E)-12-oxododec-9-enoate?
The InChIKey is QMLVRFHLQFNZEI-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H22O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h6,8,12H,2-5,7,9-11H2,1H3/b8-6+.
What are the key properties of methyl (E)-12-oxododec-9-enoate?
methyl (E)-12-oxododec-9-enoate has a molecular weight of 226.32 g/mol, XLogP of 3.04, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-12-oxododec-9-enoate is sourced from PubChem (CID 5364512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).