methyl (2E)-2-[(E)-but-2-enylidene]-7-oxoheptanoate

C12H18O3 — CID 11229573

IUPACmethyl (2E)-2-[(E)-but-2-enylidene]-7-oxoheptanoate
SMILESC/C=C/C=C(\CCCCC=O)C(=O)OC
InChIInChI=1S/C12H18O3/c1-3-4-8-11(12(14)15-2)9-6-5-7-10-13/h3-4,8,10H,5-7,9H2,1-2H3/b4-3+,11-8+
InChIKeyKGOUNDCXALEQGN-GJIPYRLRSA-N
MW210.27 g/mol
LogP2.42
Rot. Bonds7

About methyl (2E)-2-[(E)-but-2-enylidene]-7-oxoheptanoate

methyl (2E)-2-[(E)-but-2-enylidene]-7-oxoheptanoate (PubChem CID 11229573) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (2E)-2-[(E)-but-2-enylidene]-7-oxoheptanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(E)-but-2-enylidene]-7-oxoheptanoate
PubChem CID11229573
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (2E)-2-[(E)-but-2-enylidene]-7-oxoheptanoate
SMILESC/C=C/C=C(\CCCCC=O)C(=O)OC
InChIInChI=1S/C12H18O3/c1-3-4-8-11(12(14)15-2)9-6-5-7-10-13/h3-4,8,10H,5-7,9H2,1-2H3/b4-3+,11-8+
InChIKeyKGOUNDCXALEQGN-GJIPYRLRSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.42
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 13-oxotridecanoate
CID 10331995
methyl 10-oxodecanoate
CID 519005
methyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate
CID 14531355
N-methoxy-9-oxononanamide
CID 144851599
2-propylhexa-2,4-dieneperoxoic acid
CID 173280763
S-ethyl 16-oxohexadecanethioate
CID 102082817
methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate
CID 162225172
N-methyl-18-oxooctadecanamide
CID 145081820
bis(6-oxohexanoyl) hexanedioate
CID 166709220
N-methoxy-5-oxopentanamide
CID 91086399
methyl (2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate
CID 143172272
(E)-tetradec-12-enal
CID 5353009

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(E)-but-2-enylidene]-7-oxoheptanoate?
The IUPAC name of methyl (2E)-2-[(E)-but-2-enylidene]-7-oxoheptanoate (CID 11229573) is methyl (2E)-2-[(E)-but-2-enylidene]-7-oxoheptanoate.
What is the SMILES notation for methyl (2E)-2-[(E)-but-2-enylidene]-7-oxoheptanoate?
The canonical SMILES for methyl (2E)-2-[(E)-but-2-enylidene]-7-oxoheptanoate is C/C=C/C=C(\CCCCC=O)C(=O)OC.
What is the InChIKey of methyl (2E)-2-[(E)-but-2-enylidene]-7-oxoheptanoate?
The InChIKey is KGOUNDCXALEQGN-GJIPYRLRSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-4-8-11(12(14)15-2)9-6-5-7-10-13/h3-4,8,10H,5-7,9H2,1-2H3/b4-3+,11-8+.
What are the key properties of methyl (2E)-2-[(E)-but-2-enylidene]-7-oxoheptanoate?
methyl (2E)-2-[(E)-but-2-enylidene]-7-oxoheptanoate has a molecular weight of 210.27 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(E)-but-2-enylidene]-7-oxoheptanoate is sourced from PubChem (CID 11229573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).