[2-[(2,2-dimethyl-4-oxohex-5-enoxy)methyl]-2-(hydroxymethyl)butyl] prop-2-enoate

C17H28O5 — CID 89325013

IUPAC[2-[(2,2-dimethyl-4-oxohex-5-enoxy)methyl]-2-(hydroxymethyl)butyl] prop-2-enoate
SMILESC=CC(=O)CC(C)(C)COCC(CC)(CO)COC(=O)C=C
InChIInChI=1S/C17H28O5/c1-6-14(19)9-16(4,5)11-21-12-17(8-3,10-18)13-22-15(20)7-2/h6-7,18H,1-2,8-13H2,3-5H3
InChIKeyKQOHABQHZDMCQB-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.29
Rot. Bonds12

About [2-[(2,2-dimethyl-4-oxohex-5-enoxy)methyl]-2-(hydroxymethyl)butyl] prop-2-enoate

[2-[(2,2-dimethyl-4-oxohex-5-enoxy)methyl]-2-(hydroxymethyl)butyl] prop-2-enoate (PubChem CID 89325013) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is [2-[(2,2-dimethyl-4-oxohex-5-enoxy)methyl]-2-(hydroxymethyl)butyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(2,2-dimethyl-4-oxohex-5-enoxy)methyl]-2-(hydroxymethyl)butyl] prop-2-enoate
PubChem CID89325013
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name[2-[(2,2-dimethyl-4-oxohex-5-enoxy)methyl]-2-(hydroxymethyl)butyl] prop-2-enoate
SMILESC=CC(=O)CC(C)(C)COCC(CC)(CO)COC(=O)C=C
InChIInChI=1S/C17H28O5/c1-6-14(19)9-16(4,5)11-21-12-17(8-3,10-18)13-22-15(20)7-2/h6-7,18H,1-2,8-13H2,3-5H3
InChIKeyKQOHABQHZDMCQB-UHFFFAOYSA-N
XLogP2.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-Hydroxy-2,2-bis(hydroxymethyl)-4-oxohex-5-en-3-yl] prop-2-enoate
CID 20512784
[3-Ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate
CID 20645981
(3-Hydroxy-2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate
CID 20746579
[2-But-3-enyl-2-(prop-2-enoyloxymethyl)hex-5-enyl] 4-hydroxybutanoate
CID 57980978
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
[4-Oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 58769642
(2,2-Dimethyl-4-oxohex-5-enyl) prop-2-enoate
CID 58769644
[2-(Buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-5-oxohept-6-enyl] prop-2-enoate
CID 58974116
3-[2-(4-Oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate
CID 59372755
1-[2,2-Dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate
CID 59499819
[2-[[2-(Hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 60034515

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-dimethyl-4-oxohex-5-enoxy)methyl]-2-(hydroxymethyl)butyl] prop-2-enoate?
The IUPAC name of [2-[(2,2-dimethyl-4-oxohex-5-enoxy)methyl]-2-(hydroxymethyl)butyl] prop-2-enoate (CID 89325013) is [2-[(2,2-dimethyl-4-oxohex-5-enoxy)methyl]-2-(hydroxymethyl)butyl] prop-2-enoate.
What is the SMILES notation for [2-[(2,2-dimethyl-4-oxohex-5-enoxy)methyl]-2-(hydroxymethyl)butyl] prop-2-enoate?
The canonical SMILES for [2-[(2,2-dimethyl-4-oxohex-5-enoxy)methyl]-2-(hydroxymethyl)butyl] prop-2-enoate is C=CC(=O)CC(C)(C)COCC(CC)(CO)COC(=O)C=C.
What is the InChIKey of [2-[(2,2-dimethyl-4-oxohex-5-enoxy)methyl]-2-(hydroxymethyl)butyl] prop-2-enoate?
The InChIKey is KQOHABQHZDMCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-6-14(19)9-16(4,5)11-21-12-17(8-3,10-18)13-22-15(20)7-2/h6-7,18H,1-2,8-13H2,3-5H3.
What are the key properties of [2-[(2,2-dimethyl-4-oxohex-5-enoxy)methyl]-2-(hydroxymethyl)butyl] prop-2-enoate?
[2-[(2,2-dimethyl-4-oxohex-5-enoxy)methyl]-2-(hydroxymethyl)butyl] prop-2-enoate has a molecular weight of 312.41 g/mol, XLogP of 2.29, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-dimethyl-4-oxohex-5-enoxy)methyl]-2-(hydroxymethyl)butyl] prop-2-enoate is sourced from PubChem (CID 89325013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).