5-[(4-cyclopentyloxy-3-methoxycyclohexa-1,3-dien-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C19H24O6 — CID 145400904

IUPAC5-[(4-cyclopentyloxy-3-methoxycyclohexa-1,3-dien-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOC1=C(OC2CCCC2)CCC(C=C2C(=O)OC(C)(C)OC2=O)=C1
InChIInChI=1S/C19H24O6/c1-19(2)24-17(20)14(18(21)25-19)10-12-8-9-15(16(11-12)22-3)23-13-6-4-5-7-13/h10-11,13H,4-9H2,1-3H3
InChIKeyWFVKGUWNUFRINV-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.29
Rot. Bonds4

About 5-[(4-cyclopentyloxy-3-methoxycyclohexa-1,3-dien-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(4-cyclopentyloxy-3-methoxycyclohexa-1,3-dien-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 145400904) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is 5-[(4-cyclopentyloxy-3-methoxycyclohexa-1,3-dien-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-cyclopentyloxy-3-methoxycyclohexa-1,3-dien-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID145400904
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name5-[(4-cyclopentyloxy-3-methoxycyclohexa-1,3-dien-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOC1=C(OC2CCCC2)CCC(C=C2C(=O)OC(C)(C)OC2=O)=C1
InChIInChI=1S/C19H24O6/c1-19(2)24-17(20)14(18(21)25-19)10-12-8-9-15(16(11-12)22-3)23-13-6-4-5-7-13/h10-11,13H,4-9H2,1-3H3
InChIKeyWFVKGUWNUFRINV-UHFFFAOYSA-N
XLogP3.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-5-[(2,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methylene]-1,3-dioxane-4,6-dione
CID 71595417
2H-Pyran-3-carboxylic acid, 6-butyl-2-oxo-5-propyl-, ethyl ester
CID 12179011
5-[3-(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-2-propyl-1,3-dioxin-4-olate
CID 57549083
8-[3-(7,9-Dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)prop-1-enyl]-9-oxo-6,10-dioxaspiro[4.5]dec-7-en-7-olate
CID 57695810
2-Methyl-5-[3-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)prop-1-enyl]-6-oxo-2-propyl-1,3-dioxin-4-olate
CID 59289953
Cyclopentyl (6-formylcyclohexa-1,5-dien-1-yl) carbonate
CID 144182998
8-[3-(7,9-Dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)prop-1-enyl]-9-oxo-6,10-dioxaspiro[4.5]dec-7-en-7-olate;methane;molecular hydrogen
CID 162115022
Ethyl 6-butyl-4-methyl-2-oxopyran-3-carboxylate
CID 11436348
7-Butyl-2,2-dimethylpyrano[4,3-d][1,3]dioxine-4,5-dione
CID 15876948
2-methyl-5-[(1E,3E,5E)-7-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-6-oxo-2-propyl-1,3-dioxin-4-olate
CID 102265343

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyclopentyloxy-3-methoxycyclohexa-1,3-dien-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-cyclopentyloxy-3-methoxycyclohexa-1,3-dien-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 145400904) is 5-[(4-cyclopentyloxy-3-methoxycyclohexa-1,3-dien-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-cyclopentyloxy-3-methoxycyclohexa-1,3-dien-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-cyclopentyloxy-3-methoxycyclohexa-1,3-dien-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is COC1=C(OC2CCCC2)CCC(C=C2C(=O)OC(C)(C)OC2=O)=C1.
What is the InChIKey of 5-[(4-cyclopentyloxy-3-methoxycyclohexa-1,3-dien-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is WFVKGUWNUFRINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6/c1-19(2)24-17(20)14(18(21)25-19)10-12-8-9-15(16(11-12)22-3)23-13-6-4-5-7-13/h10-11,13H,4-9H2,1-3H3.
What are the key properties of 5-[(4-cyclopentyloxy-3-methoxycyclohexa-1,3-dien-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-cyclopentyloxy-3-methoxycyclohexa-1,3-dien-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 348.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyclopentyloxy-3-methoxycyclohexa-1,3-dien-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 145400904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).