(4-methyl-3-oxohexyl) prop-2-enoate

C10H16O3 — CID 22976567

IUPAC(4-methyl-3-oxohexyl) prop-2-enoate
SMILESC=CC(=O)OCCC(=O)C(C)CC
InChIInChI=1S/C10H16O3/c1-4-8(3)9(11)6-7-13-10(12)5-2/h5,8H,2,4,6-7H2,1,3H3
InChIKeyYLCZZZVVHBBKMK-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds6

About (4-methyl-3-oxohexyl) prop-2-enoate

(4-methyl-3-oxohexyl) prop-2-enoate (PubChem CID 22976567) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (4-methyl-3-oxohexyl) prop-2-enoate.

Molecular Properties

Compound Name(4-methyl-3-oxohexyl) prop-2-enoate
PubChem CID22976567
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(4-methyl-3-oxohexyl) prop-2-enoate
SMILESC=CC(=O)OCCC(=O)C(C)CC
InChIInChI=1S/C10H16O3/c1-4-8(3)9(11)6-7-13-10(12)5-2/h5,8H,2,4,6-7H2,1,3H3
InChIKeyYLCZZZVVHBBKMK-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.72
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

2-Ethylhexyl acrylate
CID 7636
2-Butyrylethyl acrylate
CID 58805559
Ethene;2-ethylhexyl prop-2-enoate
CID 87139751
2-Methylhexyl acrylate
CID 3016431
Prop-2-enoic acid 2-ethylhexyl ester
CID 6994086
3-[(2-Ethylhexyl)oxy]-3-oxopropyl prop-2-enoate
CID 21895353
[(2R)-2-ethylhexyl] prop-2-enoate
CID 6999998
2-Ethylpentyl prop-2-enoate
CID 13649588
4-Ethylhexyl prop-2-enoate
CID 19018354
6-(2-Ethyl-3-prop-2-enoyloxypentanoyl)oxyhexyl 2-ethyl-3-prop-2-enoyloxypentanoate
CID 20380463
4-Methylheptan-2-yl prop-2-enoate
CID 20609198
(2-Ethyl-3-oxobutyl) prop-2-enoate
CID 20778543

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-oxohexyl) prop-2-enoate?
The IUPAC name of (4-methyl-3-oxohexyl) prop-2-enoate (CID 22976567) is (4-methyl-3-oxohexyl) prop-2-enoate.
What is the SMILES notation for (4-methyl-3-oxohexyl) prop-2-enoate?
The canonical SMILES for (4-methyl-3-oxohexyl) prop-2-enoate is C=CC(=O)OCCC(=O)C(C)CC.
What is the InChIKey of (4-methyl-3-oxohexyl) prop-2-enoate?
The InChIKey is YLCZZZVVHBBKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-8(3)9(11)6-7-13-10(12)5-2/h5,8H,2,4,6-7H2,1,3H3.
What are the key properties of (4-methyl-3-oxohexyl) prop-2-enoate?
(4-methyl-3-oxohexyl) prop-2-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxohexyl) prop-2-enoate is sourced from PubChem (CID 22976567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).