[1-[4-(4-methylphenyl)oxan-4-yl]oxy-1-oxopentan-3-yl] 2,2-dimethylbutanoate

C23H34O5 — CID 159711056

IUPAC[1-[4-(4-methylphenyl)oxan-4-yl]oxy-1-oxopentan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(CC(=O)OC1(c2ccc(C)cc2)CCOCC1)OC(=O)C(C)(C)CC
InChIInChI=1S/C23H34O5/c1-6-19(27-21(25)22(4,5)7-2)16-20(24)28-23(12-14-26-15-13-23)18-10-8-17(3)9-11-18/h8-11,19H,6-7,12-16H2,1-5H3
InChIKeyKQFZBQMSJGEAIG-UHFFFAOYSA-N
MW390.52 g/mol
LogP4.69
Rot. Bonds8

About [1-[4-(4-methylphenyl)oxan-4-yl]oxy-1-oxopentan-3-yl] 2,2-dimethylbutanoate

[1-[4-(4-methylphenyl)oxan-4-yl]oxy-1-oxopentan-3-yl] 2,2-dimethylbutanoate (PubChem CID 159711056) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is [1-[4-(4-methylphenyl)oxan-4-yl]oxy-1-oxopentan-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-[4-(4-methylphenyl)oxan-4-yl]oxy-1-oxopentan-3-yl] 2,2-dimethylbutanoate
PubChem CID159711056
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name[1-[4-(4-methylphenyl)oxan-4-yl]oxy-1-oxopentan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(CC(=O)OC1(c2ccc(C)cc2)CCOCC1)OC(=O)C(C)(C)CC
InChIInChI=1S/C23H34O5/c1-6-19(27-21(25)22(4,5)7-2)16-20(24)28-23(12-14-26-15-13-23)18-10-8-17(3)9-11-18/h8-11,19H,6-7,12-16H2,1-5H3
InChIKeyKQFZBQMSJGEAIG-UHFFFAOYSA-N
XLogP4.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-phenyloxolan-3-yl) butanedioate
CID 158421415
[3-(5-methylfuran-2-yl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 158386402
[3-(5-methoxyfuran-2-yl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 158852511
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-hydroxyphenyl)cyclohexyl] butanedioate
CID 158421420
1-O-methyl 4-O-[1-(4-methylphenyl)cyclobutyl] 2-diethoxyphosphorylbutanedioate
CID 170444120
(4-prop-1-en-2-yloxan-4-yl) 2,2-dimethylbutanoate
CID 165076093
[1-(4-fluorophenyl)cyclohexyl] 3-(2-methylprop-2-enoyloxy)pentanoate;[1-(furan-2-yl)cyclohexyl] 3-(2-methylprop-2-enoyloxy)pentanoate;[1-(4-hydroxyphenyl)cyclohexyl] 3-(2-methylprop-2-enoyloxy)pentanoate;(3-phenyloxolan-3-yl) 3-(2-methylprop-2-enoyloxy)pentanoate
CID 161355793
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-phenylcyclohexyl) butanedioate
CID 156625608
ethane;4-methoxy-4-(4-methylphenyl)oxepane
CID 143594284
[4-(4-methylphenyl)piperidin-1-ium-4-yl] 3-sulfanylpropanoate
CID 168757987
[4-(4-methylphenyl)-1,1-dioxothian-4-yl] 2-methylprop-2-enoate;(4-naphthalen-1-yloxan-4-yl) 2-methylprop-2-enoate
CID 161401597
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-fluorophenyl)cyclohexyl] butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(furan-2-yl)cyclohexyl] butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[1-(4-hydroxyphenyl)cyclohexyl] butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(4-phenyloxan-4-yl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-phenyloxolan-3-yl) butanedioate
CID 158421414

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-methylphenyl)oxan-4-yl]oxy-1-oxopentan-3-yl] 2,2-dimethylbutanoate?
The IUPAC name of [1-[4-(4-methylphenyl)oxan-4-yl]oxy-1-oxopentan-3-yl] 2,2-dimethylbutanoate (CID 159711056) is [1-[4-(4-methylphenyl)oxan-4-yl]oxy-1-oxopentan-3-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-[4-(4-methylphenyl)oxan-4-yl]oxy-1-oxopentan-3-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-[4-(4-methylphenyl)oxan-4-yl]oxy-1-oxopentan-3-yl] 2,2-dimethylbutanoate is CCC(CC(=O)OC1(c2ccc(C)cc2)CCOCC1)OC(=O)C(C)(C)CC.
What is the InChIKey of [1-[4-(4-methylphenyl)oxan-4-yl]oxy-1-oxopentan-3-yl] 2,2-dimethylbutanoate?
The InChIKey is KQFZBQMSJGEAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5/c1-6-19(27-21(25)22(4,5)7-2)16-20(24)28-23(12-14-26-15-13-23)18-10-8-17(3)9-11-18/h8-11,19H,6-7,12-16H2,1-5H3.
What are the key properties of [1-[4-(4-methylphenyl)oxan-4-yl]oxy-1-oxopentan-3-yl] 2,2-dimethylbutanoate?
[1-[4-(4-methylphenyl)oxan-4-yl]oxy-1-oxopentan-3-yl] 2,2-dimethylbutanoate has a molecular weight of 390.52 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-methylphenyl)oxan-4-yl]oxy-1-oxopentan-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 159711056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).