8-(3-methyl-3-propan-2-ylcyclohexyl)oxy-8-oxooctanoic acid

C18H32O4 — CID 90777342

IUPAC8-(3-methyl-3-propan-2-ylcyclohexyl)oxy-8-oxooctanoic acid
SMILESCC(C)C1(C)CCCC(OC(=O)CCCCCCC(=O)O)C1
InChIInChI=1S/C18H32O4/c1-14(2)18(3)12-8-9-15(13-18)22-17(21)11-7-5-4-6-10-16(19)20/h14-15H,4-13H2,1-3H3,(H,19,20)
InChIKeyQDKPROSXXWUPCH-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.56
Rot. Bonds9

About 8-(3-methyl-3-propan-2-ylcyclohexyl)oxy-8-oxooctanoic acid

8-(3-methyl-3-propan-2-ylcyclohexyl)oxy-8-oxooctanoic acid (PubChem CID 90777342) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 8-(3-methyl-3-propan-2-ylcyclohexyl)oxy-8-oxooctanoic acid.

Molecular Properties

Compound Name8-(3-methyl-3-propan-2-ylcyclohexyl)oxy-8-oxooctanoic acid
PubChem CID90777342
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name8-(3-methyl-3-propan-2-ylcyclohexyl)oxy-8-oxooctanoic acid
SMILESCC(C)C1(C)CCCC(OC(=O)CCCCCCC(=O)O)C1
InChIInChI=1S/C18H32O4/c1-14(2)18(3)12-8-9-15(13-18)22-17(21)11-7-5-4-6-10-16(19)20/h14-15H,4-13H2,1-3H3,(H,19,20)
InChIKeyQDKPROSXXWUPCH-UHFFFAOYSA-N
XLogP4.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-methyl-3-propan-2-ylcyclohexyl] acetate
CID 123414870
(3-methyl-3-propan-2-ylcyclohexyl) carbonochloridate
CID 20570511
1-O-methyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) oxalate
CID 91504117
6-cyclohexyloxy-6-oxohexanoic acid
CID 175099277
bis(2,2,6,6-tetramethylpiperidin-4-yl) decanedioate;decanedioic acid
CID 159079251
bis(3,3-ditert-butylcyclohexyl) butanedioate
CID 175081504
(3-methyl-3-propan-2-ylcyclohexyl) 3-hydroxybutanoate;N,2,3-trimethyl-2-propan-2-ylbutanamide
CID 69120313
10-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-10-oxodecanoic acid
CID 66790279
sodium;hydride;(3-methyl-3-propan-2-ylcyclohexyl)oxycarbonyl hydroxymethanesulfonate
CID 173340615
(3-methyl-3-propan-2-ylcyclohexyl) 2-hydroxybenzoate
CID 54028398
(3,3-dimethylcyclohexyl) propanoate
CID 12653241
CID 101128218
CID 101128218

Frequently Asked Questions

What is the IUPAC name of 8-(3-methyl-3-propan-2-ylcyclohexyl)oxy-8-oxooctanoic acid?
The IUPAC name of 8-(3-methyl-3-propan-2-ylcyclohexyl)oxy-8-oxooctanoic acid (CID 90777342) is 8-(3-methyl-3-propan-2-ylcyclohexyl)oxy-8-oxooctanoic acid.
What is the SMILES notation for 8-(3-methyl-3-propan-2-ylcyclohexyl)oxy-8-oxooctanoic acid?
The canonical SMILES for 8-(3-methyl-3-propan-2-ylcyclohexyl)oxy-8-oxooctanoic acid is CC(C)C1(C)CCCC(OC(=O)CCCCCCC(=O)O)C1.
What is the InChIKey of 8-(3-methyl-3-propan-2-ylcyclohexyl)oxy-8-oxooctanoic acid?
The InChIKey is QDKPROSXXWUPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-14(2)18(3)12-8-9-15(13-18)22-17(21)11-7-5-4-6-10-16(19)20/h14-15H,4-13H2,1-3H3,(H,19,20).
What are the key properties of 8-(3-methyl-3-propan-2-ylcyclohexyl)oxy-8-oxooctanoic acid?
8-(3-methyl-3-propan-2-ylcyclohexyl)oxy-8-oxooctanoic acid has a molecular weight of 312.45 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methyl-3-propan-2-ylcyclohexyl)oxy-8-oxooctanoic acid is sourced from PubChem (CID 90777342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).