6-oxooct-7-enyl 2-methylpropanoate

C12H20O3 — CID 58298920

IUPAC6-oxooct-7-enyl 2-methylpropanoate
SMILESC=CC(=O)CCCCCOC(=O)C(C)C
InChIInChI=1S/C12H20O3/c1-4-11(13)8-6-5-7-9-15-12(14)10(2)3/h4,10H,1,5-9H2,2-3H3
InChIKeyMPUWQSCZDQAOEE-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds8

About 6-oxooct-7-enyl 2-methylpropanoate

6-oxooct-7-enyl 2-methylpropanoate (PubChem CID 58298920) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 6-oxooct-7-enyl 2-methylpropanoate.

Molecular Properties

Compound Name6-oxooct-7-enyl 2-methylpropanoate
PubChem CID58298920
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name6-oxooct-7-enyl 2-methylpropanoate
SMILESC=CC(=O)CCCCCOC(=O)C(C)C
InChIInChI=1S/C12H20O3/c1-4-11(13)8-6-5-7-9-15-12(14)10(2)3/h4,10H,1,5-9H2,2-3H3
InChIKeyMPUWQSCZDQAOEE-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Isobutyl 10-undecenoate
CID 79457
2-Methylpropyl oct-7-enoate
CID 71334542
Isobutyl 9-decenoate
CID 91748284
Ethyl 6-oxo-7-decenoate
CID 129809829
Ethyl 6-oxooct-7-enoate
CID 3264110
10-Undecenoic acid, 9-oxo-, methyl ester
CID 11127586
6-Oxo-7-octenoic acid methyl ester
CID 17959091
8-Methoxyoct-1-en-3-one
CID 20672825
7-Oxonon-8-en-3-yl acetate
CID 21501155
7-Oxonon-8-enyl prop-2-enoate
CID 22894397
6-Oxooct-7-enyl prop-2-enoate
CID 57757349
(7-Methyl-6-oxooct-7-enyl) 2-methylbutanoate
CID 58175802

Frequently Asked Questions

What is the IUPAC name of 6-oxooct-7-enyl 2-methylpropanoate?
The IUPAC name of 6-oxooct-7-enyl 2-methylpropanoate (CID 58298920) is 6-oxooct-7-enyl 2-methylpropanoate.
What is the SMILES notation for 6-oxooct-7-enyl 2-methylpropanoate?
The canonical SMILES for 6-oxooct-7-enyl 2-methylpropanoate is C=CC(=O)CCCCCOC(=O)C(C)C.
What is the InChIKey of 6-oxooct-7-enyl 2-methylpropanoate?
The InChIKey is MPUWQSCZDQAOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-11(13)8-6-5-7-9-15-12(14)10(2)3/h4,10H,1,5-9H2,2-3H3.
What are the key properties of 6-oxooct-7-enyl 2-methylpropanoate?
6-oxooct-7-enyl 2-methylpropanoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxooct-7-enyl 2-methylpropanoate is sourced from PubChem (CID 58298920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).