4-(methoxymethoxymethyl)-4-prop-2-enylcyclohex-2-en-1-one

C12H18O3 — CID 11745892

IUPAC4-(methoxymethoxymethyl)-4-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1(COCOC)C=CC(=O)CC1
InChIInChI=1S/C12H18O3/c1-3-6-12(9-15-10-14-2)7-4-11(13)5-8-12/h3-4,7H,1,5-6,8-10H2,2H3
InChIKeyUXDBETALEALXKZ-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.09
Rot. Bonds6

About 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohex-2-en-1-one

4-(methoxymethoxymethyl)-4-prop-2-enylcyclohex-2-en-1-one (PubChem CID 11745892) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(methoxymethoxymethyl)-4-prop-2-enylcyclohex-2-en-1-one
PubChem CID11745892
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-(methoxymethoxymethyl)-4-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1(COCOC)C=CC(=O)CC1
InChIInChI=1S/C12H18O3/c1-3-6-12(9-15-10-14-2)7-4-11(13)5-8-12/h3-4,7H,1,5-6,8-10H2,2H3
InChIKeyUXDBETALEALXKZ-UHFFFAOYSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[2-(Methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
CID 11106996
(4R)-4-[2-(methoxymethoxy)ethyl]cyclohex-2-en-1-one
CID 162418960
4-[1,3]Dioxolan-2-yl-3,4-dimethyl-cyclohex-2-enone
CID 552123
4-(Dimethoxymethyl)-3,4-dimethyl-2-cyclohexen-1-one
CID 554374
4-[1,3]Dioxan-2-yl-3,4-dimethylcyclohex-2-enone
CID 560108
4-(Dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 13374312
5-(5-Ethyl-1,3-dioxan-5-yl)pent-1-en-3-one
CID 89900572
4-Methyl-4-(1-propan-2-yloxyethyl)cyclohex-2-en-1-one
CID 91276641
4-(2-Methoxyethyl)-4-methylcyclohex-2-en-1-one
CID 142374861
(1R,5S)-5-(methoxymethoxymethyl)-1,7-dimethylbicyclo[3.2.1]octa-3,6-dien-2-one
CID 10857060
(1R,5R)-5-(methoxymethoxymethyl)-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 10878364
(1R,5S)-5-(methoxymethoxymethyl)-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 10922099

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohex-2-en-1-one (CID 11745892) is 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohex-2-en-1-one is C=CCC1(COCOC)C=CC(=O)CC1.
What is the InChIKey of 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is UXDBETALEALXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-6-12(9-15-10-14-2)7-4-11(13)5-8-12/h3-4,7H,1,5-6,8-10H2,2H3.
What are the key properties of 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohex-2-en-1-one?
4-(methoxymethoxymethyl)-4-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 210.27 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 11745892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).