1-[4-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxy]butoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate

C28H50O6 — CID 20697958

IUPAC1-[4-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxy]butoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(OCCCCOC(C)OC(=O)C1CCCC(C(C)C)C1)OC(=O)C1CCCC(C(C)C)C1
InChIInChI=1S/C28H50O6/c1-19(2)23-11-9-13-25(17-23)27(29)33-21(5)31-15-7-8-16-32-22(6)34-28(30)26-14-10-12-24(18-26)20(3)4/h19-26H,7-18H2,1-6H3
InChIKeyZHOWVWVFBBRABJ-UHFFFAOYSA-N
MW482.70 g/mol
LogP6.50
Rot. Bonds13

About 1-[4-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxy]butoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate

1-[4-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxy]butoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 20697958) has the molecular formula C28H50O6 and a molecular weight of 482.70 g/mol. Its IUPAC name is 1-[4-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxy]butoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-[4-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxy]butoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate
PubChem CID20697958
Molecular FormulaC28H50O6
Molecular Weight482.70 g/mol
Exact Mass482.36
IUPAC Name1-[4-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxy]butoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(OCCCCOC(C)OC(=O)C1CCCC(C(C)C)C1)OC(=O)C1CCCC(C(C)C)C1
InChIInChI=1S/C28H50O6/c1-19(2)23-11-9-13-25(17-23)27(29)33-21(5)31-15-7-8-16-32-22(6)34-28(30)26-14-10-12-24(18-26)20(3)4/h19-26H,7-18H2,1-6H3
InChIKeyZHOWVWVFBBRABJ-UHFFFAOYSA-N
XLogP6.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.70
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxy]butoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate with MolForge

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Related Compounds

Propyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 70500980
Ethyl 4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate
CID 176434454
Butanedioic acid, 2,3-dicyclohexyl-, diethyl ester
CID 10125898
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
Octyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 20230914
2-Methylbutyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 20230916
2-Methylbutyl 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 20230917
Propyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 20230919
Ethyl 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 20230920
2-Methylbutyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 20230922

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxy]butoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of 1-[4-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxy]butoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate (CID 20697958) is 1-[4-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxy]butoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for 1-[4-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxy]butoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for 1-[4-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxy]butoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate is CC(OCCCCOC(C)OC(=O)C1CCCC(C(C)C)C1)OC(=O)C1CCCC(C(C)C)C1.
What is the InChIKey of 1-[4-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxy]butoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is ZHOWVWVFBBRABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O6/c1-19(2)23-11-9-13-25(17-23)27(29)33-21(5)31-15-7-8-16-32-22(6)34-28(30)26-14-10-12-24(18-26)20(3)4/h19-26H,7-18H2,1-6H3.
What are the key properties of 1-[4-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxy]butoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate?
1-[4-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxy]butoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 482.70 g/mol, XLogP of 6.50, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxy]butoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 20697958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).