2-[3-[(1R)-1-hydroxy-2,2-dimethylbutoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid

C17H30O6 — CID 70821552

IUPAC2-[3-[(1R)-1-hydroxy-2,2-dimethylbutoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)[C@H](O)OCCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C17H30O6/c1-4-17(2,3)16(21)23-11-7-10-22-15(20)13-9-6-5-8-12(13)14(18)19/h12-13,16,21H,4-11H2,1-3H3,(H,18,19)/t12?,13?,16-/m1/s1
InChIKeyIPLSCIMEZYLYDR-SEEARECTSA-N
MW330.42 g/mol
LogP2.58
Rot. Bonds9

About 2-[3-[(1R)-1-hydroxy-2,2-dimethylbutoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid

2-[3-[(1R)-1-hydroxy-2,2-dimethylbutoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 70821552) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-[3-[(1R)-1-hydroxy-2,2-dimethylbutoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(1R)-1-hydroxy-2,2-dimethylbutoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID70821552
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name2-[3-[(1R)-1-hydroxy-2,2-dimethylbutoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)[C@H](O)OCCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C17H30O6/c1-4-17(2,3)16(21)23-11-7-10-22-15(20)13-9-6-5-8-12(13)14(18)19/h12-13,16,21H,4-11H2,1-3H3,(H,18,19)/t12?,13?,16-/m1/s1
InChIKeyIPLSCIMEZYLYDR-SEEARECTSA-N
XLogP2.58
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-hydroxy-2,2-dimethylbutoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[3-[(1R)-1-hydroxy-2,2-dimethylbutoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid (CID 70821552) is 2-[3-[(1R)-1-hydroxy-2,2-dimethylbutoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[3-[(1R)-1-hydroxy-2,2-dimethylbutoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[3-[(1R)-1-hydroxy-2,2-dimethylbutoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid is CCC(C)(C)[C@H](O)OCCCOC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[3-[(1R)-1-hydroxy-2,2-dimethylbutoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is IPLSCIMEZYLYDR-SEEARECTSA-N. The full InChI is InChI=1S/C17H30O6/c1-4-17(2,3)16(21)23-11-7-10-22-15(20)13-9-6-5-8-12(13)14(18)19/h12-13,16,21H,4-11H2,1-3H3,(H,18,19)/t12?,13?,16-/m1/s1.
What are the key properties of 2-[3-[(1R)-1-hydroxy-2,2-dimethylbutoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid?
2-[3-[(1R)-1-hydroxy-2,2-dimethylbutoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 330.42 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-1-hydroxy-2,2-dimethylbutoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70821552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).