ethyl 6-methyl-2-oxo-4-prop-1-en-2-ylhept-6-enoate

C13H20O3 — CID 543224

IUPACethyl 6-methyl-2-oxo-4-prop-1-en-2-ylhept-6-enoate
SMILESC=C(C)CC(CC(=O)C(=O)OCC)C(=C)C
InChIInChI=1S/C13H20O3/c1-6-16-13(15)12(14)8-11(10(4)5)7-9(2)3/h11H,2,4,6-8H2,1,3,5H3
InChIKeyNKPIZODEUVIOAP-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.67
Rot. Bonds7

About ethyl 6-methyl-2-oxo-4-prop-1-en-2-ylhept-6-enoate

ethyl 6-methyl-2-oxo-4-prop-1-en-2-ylhept-6-enoate (PubChem CID 543224) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-4-prop-1-en-2-ylhept-6-enoate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-4-prop-1-en-2-ylhept-6-enoate
PubChem CID543224
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 6-methyl-2-oxo-4-prop-1-en-2-ylhept-6-enoate
SMILESC=C(C)CC(CC(=O)C(=O)OCC)C(=C)C
InChIInChI=1S/C13H20O3/c1-6-16-13(15)12(14)8-11(10(4)5)7-9(2)3/h11H,2,4,6-8H2,1,3,5H3
InChIKeyNKPIZODEUVIOAP-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,7R)-4-isopropenyl-7-methyloxepan-2-one
CID 443168
(4S,7R)-4-isopropenyl-7-methyloxepan-2-one
CID 443182
Ethyl 4-methylidenecyclohexane-1-carboxylate
CID 15151435
(3S)-3-isopropenyl-6-oxoheptanoate
CID 443172
(3R)-3-isopropenyl-6-oxoheptanoate
CID 443188
4-Isopropenyl-7-methyloxepan-2-one
CID 4488496
3-Isopropenyl-6-oxoheptanoate
CID 4488712
Ethyl (2-methylidenecyclohexyl)acetate
CID 12679490
Butyl (3S)-3-methyl-7-octenoate
CID 46910864
Ethyl 2-(4-methylenecyclohexyl)acetate
CID 11095257
Ethyl 3-methylidenecyclohexane-1-carboxylate
CID 11819423
Ethyl 4-ethenyl-3,3-difluoro-2-oxoheptanoate
CID 10263419

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-oxo-4-prop-1-en-2-ylhept-6-enoate?
The IUPAC name of ethyl 6-methyl-2-oxo-4-prop-1-en-2-ylhept-6-enoate (CID 543224) is ethyl 6-methyl-2-oxo-4-prop-1-en-2-ylhept-6-enoate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-4-prop-1-en-2-ylhept-6-enoate?
The canonical SMILES for ethyl 6-methyl-2-oxo-4-prop-1-en-2-ylhept-6-enoate is C=C(C)CC(CC(=O)C(=O)OCC)C(=C)C.
What is the InChIKey of ethyl 6-methyl-2-oxo-4-prop-1-en-2-ylhept-6-enoate?
The InChIKey is NKPIZODEUVIOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-6-16-13(15)12(14)8-11(10(4)5)7-9(2)3/h11H,2,4,6-8H2,1,3,5H3.
What are the key properties of ethyl 6-methyl-2-oxo-4-prop-1-en-2-ylhept-6-enoate?
ethyl 6-methyl-2-oxo-4-prop-1-en-2-ylhept-6-enoate has a molecular weight of 224.30 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-oxo-4-prop-1-en-2-ylhept-6-enoate is sourced from PubChem (CID 543224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).