(2,2-dimethyl-5-oxohept-6-enyl) prop-2-enoate

C12H18O3 — CID 166047714

IUPAC(2,2-dimethyl-5-oxohept-6-enyl) prop-2-enoate
SMILESC=CC(=O)CCC(C)(C)COC(=O)C=C
InChIInChI=1S/C12H18O3/c1-5-10(13)7-8-12(3,4)9-15-11(14)6-2/h5-6H,1-2,7-9H2,3-4H3
InChIKeyLHJQMWTYAKWTAJ-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.28
Rot. Bonds7

About (2,2-dimethyl-5-oxohept-6-enyl) prop-2-enoate

(2,2-dimethyl-5-oxohept-6-enyl) prop-2-enoate (PubChem CID 166047714) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2,2-dimethyl-5-oxohept-6-enyl) prop-2-enoate.

Molecular Properties

Compound Name(2,2-dimethyl-5-oxohept-6-enyl) prop-2-enoate
PubChem CID166047714
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2,2-dimethyl-5-oxohept-6-enyl) prop-2-enoate
SMILESC=CC(=O)CCC(C)(C)COC(=O)C=C
InChIInChI=1S/C12H18O3/c1-5-10(13)7-8-12(3,4)9-15-11(14)6-2/h5-6H,1-2,7-9H2,3-4H3
InChIKeyLHJQMWTYAKWTAJ-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3R)-6,6-dimethylhept-1-en-3-yl] 3,3-dimethylbutanoate
CID 134862196
5-Oxohept-6-enyl prop-2-enoate
CID 18737317
(2-Methyl-5-oxohept-6-enyl) prop-2-enoate
CID 23590321
(4,4-Dimethyl-3-oxohexyl) prop-2-enoate
CID 57568049
[5-Oxo-2-(prop-2-enoyloxymethyl)-2-[[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] 6-prop-2-enoyloxyhexanoate
CID 58021533
4-Prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate
CID 58319692
[2-Ethyl-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 58664669
(2,2,5-Trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 58769630
(2,2-Dimethyl-4-oxohex-5-enyl) prop-2-enoate
CID 58769644
[5-Oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 58900824
[2-Ethyl-5-oxo-2-(3-oxopent-4-enyl)hept-6-enyl] prop-2-enoate
CID 87171399
Ethyl 3,3-dimethyl-2-methylidenehexanoate
CID 87207476

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-5-oxohept-6-enyl) prop-2-enoate?
The IUPAC name of (2,2-dimethyl-5-oxohept-6-enyl) prop-2-enoate (CID 166047714) is (2,2-dimethyl-5-oxohept-6-enyl) prop-2-enoate.
What is the SMILES notation for (2,2-dimethyl-5-oxohept-6-enyl) prop-2-enoate?
The canonical SMILES for (2,2-dimethyl-5-oxohept-6-enyl) prop-2-enoate is C=CC(=O)CCC(C)(C)COC(=O)C=C.
What is the InChIKey of (2,2-dimethyl-5-oxohept-6-enyl) prop-2-enoate?
The InChIKey is LHJQMWTYAKWTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-10(13)7-8-12(3,4)9-15-11(14)6-2/h5-6H,1-2,7-9H2,3-4H3.
What are the key properties of (2,2-dimethyl-5-oxohept-6-enyl) prop-2-enoate?
(2,2-dimethyl-5-oxohept-6-enyl) prop-2-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-5-oxohept-6-enyl) prop-2-enoate is sourced from PubChem (CID 166047714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).