(3-methyl-2-oxohexan-3-yl) prop-2-enoate

C10H16O3 — CID 177124679

IUPAC(3-methyl-2-oxohexan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(CCC)C(C)=O
InChIInChI=1S/C10H16O3/c1-5-7-10(4,8(3)11)13-9(12)6-2/h6H,2,5,7H2,1,3-4H3
InChIKeyCUDLRDVARLFVCH-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.86
Rot. Bonds5

About (3-methyl-2-oxohexan-3-yl) prop-2-enoate

(3-methyl-2-oxohexan-3-yl) prop-2-enoate (PubChem CID 177124679) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (3-methyl-2-oxohexan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(3-methyl-2-oxohexan-3-yl) prop-2-enoate
PubChem CID177124679
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(3-methyl-2-oxohexan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(CCC)C(C)=O
InChIInChI=1S/C10H16O3/c1-5-7-10(4,8(3)11)13-9(12)6-2/h6H,2,5,7H2,1,3-4H3
InChIKeyCUDLRDVARLFVCH-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.86
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

3-methylhexan-3-yl prop-2-enoate
CID 87498844
3-methoxy-3-methylhexan-2-one
CID 83225432
4-prop-2-enoyloxyoctan-4-yl prop-2-enoate
CID 141007070
(8-hydroxy-4-methyloctan-4-yl) prop-2-enoate
CID 174476432
(2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
CID 141398047
3-methoxyhexan-3-yl prop-2-enoate
CID 118937172
(2,6-dimethyl-6-prop-2-enoyloxyheptan-2-yl) prop-2-enoate
CID 131723135
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
tert-butyl prop-2-enoate
CID 158231977
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964
prop-2-enoyl 2,2-dimethylpentanoate
CID 164546657
4-ethyloctan-4-yl prop-2-enoate
CID 164546411

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxohexan-3-yl) prop-2-enoate?
The IUPAC name of (3-methyl-2-oxohexan-3-yl) prop-2-enoate (CID 177124679) is (3-methyl-2-oxohexan-3-yl) prop-2-enoate.
What is the SMILES notation for (3-methyl-2-oxohexan-3-yl) prop-2-enoate?
The canonical SMILES for (3-methyl-2-oxohexan-3-yl) prop-2-enoate is C=CC(=O)OC(C)(CCC)C(C)=O.
What is the InChIKey of (3-methyl-2-oxohexan-3-yl) prop-2-enoate?
The InChIKey is CUDLRDVARLFVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-7-10(4,8(3)11)13-9(12)6-2/h6H,2,5,7H2,1,3-4H3.
What are the key properties of (3-methyl-2-oxohexan-3-yl) prop-2-enoate?
(3-methyl-2-oxohexan-3-yl) prop-2-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxohexan-3-yl) prop-2-enoate is sourced from PubChem (CID 177124679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).