2-butan-2-yloxycarbonylcyclohexane-1-carboxylic acid;dodecyl 2-methylbutanoate

C29H54O6 — CID 91453066

IUPAC2-butan-2-yloxycarbonylcyclohexane-1-carboxylic acid;dodecyl 2-methylbutanoate
SMILESCCC(C)OC(=O)C1CCCCC1C(=O)O.CCCCCCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C17H34O2.C12H20O4/c1-4-6-7-8-9-10-11-12-13-14-15-19-17(18)16(3)5-2;1-3-8(2)16-12(15)10-7-5-4-6-9(10)11(13)14/h16H,4-15H2,1-3H3;8-10H,3-7H2,1-2H3,(H,13,14)
InChIKeyHEQKVMLVCUXFDV-UHFFFAOYSA-N
MW498.75 g/mol
LogP7.72
Rot. Bonds17

About 2-butan-2-yloxycarbonylcyclohexane-1-carboxylic acid;dodecyl 2-methylbutanoate

2-butan-2-yloxycarbonylcyclohexane-1-carboxylic acid;dodecyl 2-methylbutanoate (PubChem CID 91453066) has the molecular formula C29H54O6 and a molecular weight of 498.75 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonylcyclohexane-1-carboxylic acid;dodecyl 2-methylbutanoate.

Molecular Properties

Compound Name2-butan-2-yloxycarbonylcyclohexane-1-carboxylic acid;dodecyl 2-methylbutanoate
PubChem CID91453066
Molecular FormulaC29H54O6
Molecular Weight498.75 g/mol
Exact Mass498.39
IUPAC Name2-butan-2-yloxycarbonylcyclohexane-1-carboxylic acid;dodecyl 2-methylbutanoate
SMILESCCC(C)OC(=O)C1CCCCC1C(=O)O.CCCCCCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C17H34O2.C12H20O4/c1-4-6-7-8-9-10-11-12-13-14-15-19-17(18)16(3)5-2;1-3-8(2)16-12(15)10-7-5-4-6-9(10)11(13)14/h16H,4-15H2,1-3H3;8-10H,3-7H2,1-2H3,(H,13,14)
InChIKeyHEQKVMLVCUXFDV-UHFFFAOYSA-N
XLogP7.72
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-O-butan-2-yl 1-O-pentadecyl cyclohexane-1,2-dicarboxylate
CID 69471304
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
1-O-octadecyl 2-O-pentan-3-yl cyclohexane-1,2-dicarboxylate
CID 91722150
2-tetradecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474198
2-O-(3-methylbutan-2-yl) 1-O-pentadecyl cyclohexane-1,2-dicarboxylate
CID 91722031
2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69472547
2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474356
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69471571
2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263030
2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69473831
2-undecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69471827

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonylcyclohexane-1-carboxylic acid;dodecyl 2-methylbutanoate?
The IUPAC name of 2-butan-2-yloxycarbonylcyclohexane-1-carboxylic acid;dodecyl 2-methylbutanoate (CID 91453066) is 2-butan-2-yloxycarbonylcyclohexane-1-carboxylic acid;dodecyl 2-methylbutanoate.
What is the SMILES notation for 2-butan-2-yloxycarbonylcyclohexane-1-carboxylic acid;dodecyl 2-methylbutanoate?
The canonical SMILES for 2-butan-2-yloxycarbonylcyclohexane-1-carboxylic acid;dodecyl 2-methylbutanoate is CCC(C)OC(=O)C1CCCCC1C(=O)O.CCCCCCCCCCCCOC(=O)C(C)CC.
What is the InChIKey of 2-butan-2-yloxycarbonylcyclohexane-1-carboxylic acid;dodecyl 2-methylbutanoate?
The InChIKey is HEQKVMLVCUXFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2.C12H20O4/c1-4-6-7-8-9-10-11-12-13-14-15-19-17(18)16(3)5-2;1-3-8(2)16-12(15)10-7-5-4-6-9(10)11(13)14/h16H,4-15H2,1-3H3;8-10H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 2-butan-2-yloxycarbonylcyclohexane-1-carboxylic acid;dodecyl 2-methylbutanoate?
2-butan-2-yloxycarbonylcyclohexane-1-carboxylic acid;dodecyl 2-methylbutanoate has a molecular weight of 498.75 g/mol, XLogP of 7.72, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonylcyclohexane-1-carboxylic acid;dodecyl 2-methylbutanoate is sourced from PubChem (CID 91453066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).