1-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxymethoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate

C25H44O6 — CID 20697956

IUPAC1-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxymethoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(OCOC(C)OC(=O)C1CCCC(C(C)C)C1)OC(=O)C1CCCC(C(C)C)C1
InChIInChI=1S/C25H44O6/c1-16(2)20-9-7-11-22(13-20)24(26)30-18(5)28-15-29-19(6)31-25(27)23-12-8-10-21(14-23)17(3)4/h16-23H,7-15H2,1-6H3
InChIKeyRNTVROAWZMEXOZ-UHFFFAOYSA-N
MW440.62 g/mol
LogP5.68
Rot. Bonds10

About 1-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxymethoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate

1-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxymethoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 20697956) has the molecular formula C25H44O6 and a molecular weight of 440.62 g/mol. Its IUPAC name is 1-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxymethoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxymethoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate
PubChem CID20697956
Molecular FormulaC25H44O6
Molecular Weight440.62 g/mol
Exact Mass440.31
IUPAC Name1-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxymethoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(OCOC(C)OC(=O)C1CCCC(C(C)C)C1)OC(=O)C1CCCC(C(C)C)C1
InChIInChI=1S/C25H44O6/c1-16(2)20-9-7-11-22(13-20)24(26)30-18(5)28-15-29-19(6)31-25(27)23-12-8-10-21(14-23)17(3)4/h16-23H,7-15H2,1-6H3
InChIKeyRNTVROAWZMEXOZ-UHFFFAOYSA-N
XLogP5.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Propyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 70500980
Butyladipic acid bis-(1-methylcyclohexylmethyl) ester
CID 129658204
cis-Cyclohexane-1,3-diyl-diacetic acid dioctyl ester
CID 129658246
cis-Cyclohexane-1,3-diyl-diacetic acid bis-(2-ethyl-hexyl) ester
CID 129658287
Isopropyladipic acid bis-(1-methylcyclohexylmethyl) ester
CID 129659161
Methyl 9,12-bis(dimethoxymethyl)stearate
CID 129726992
Ethyl 4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate
CID 176434454
1-cyclohexyloxycarbonyloxyethyl (2R)-2-propyloctanoate
CID 11696129
Pentyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 13710166
Methyl 4-[4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexyl]cyclohexane-1-carboxylate
CID 18979508
Ethyl 2-(2-adamantyl)-3,3-diethoxypropanoate
CID 19994444
(4-Propylcyclohexyl) 4-(5-heptyl-4-methyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
CID 20151019

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxymethoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of 1-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxymethoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate (CID 20697956) is 1-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxymethoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for 1-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxymethoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for 1-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxymethoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate is CC(OCOC(C)OC(=O)C1CCCC(C(C)C)C1)OC(=O)C1CCCC(C(C)C)C1.
What is the InChIKey of 1-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxymethoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is RNTVROAWZMEXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O6/c1-16(2)20-9-7-11-22(13-20)24(26)30-18(5)28-15-29-19(6)31-25(27)23-12-8-10-21(14-23)17(3)4/h16-23H,7-15H2,1-6H3.
What are the key properties of 1-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxymethoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate?
1-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxymethoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 440.62 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxymethoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 20697956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).