2-tert-butyl-5-hydroxy-2-methyl-5-(4-pentylcyclohexyl)pentanoic acid

C21H40O3 — CID 69082390

IUPAC2-tert-butyl-5-hydroxy-2-methyl-5-(4-pentylcyclohexyl)pentanoic acid
SMILESCCCCCC1CCC(C(O)CCC(C)(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C21H40O3/c1-6-7-8-9-16-10-12-17(13-11-16)18(22)14-15-21(5,19(23)24)20(2,3)4/h16-18,22H,6-15H2,1-5H3,(H,23,24)
InChIKeyHBHUKMBQZSUIEP-UHFFFAOYSA-N
MW340.55 g/mol
LogP5.65
Rot. Bonds9

About 2-tert-butyl-5-hydroxy-2-methyl-5-(4-pentylcyclohexyl)pentanoic acid

2-tert-butyl-5-hydroxy-2-methyl-5-(4-pentylcyclohexyl)pentanoic acid (PubChem CID 69082390) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is 2-tert-butyl-5-hydroxy-2-methyl-5-(4-pentylcyclohexyl)pentanoic acid.

Molecular Properties

Compound Name2-tert-butyl-5-hydroxy-2-methyl-5-(4-pentylcyclohexyl)pentanoic acid
PubChem CID69082390
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name2-tert-butyl-5-hydroxy-2-methyl-5-(4-pentylcyclohexyl)pentanoic acid
SMILESCCCCCC1CCC(C(O)CCC(C)(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C21H40O3/c1-6-7-8-9-16-10-12-17(13-11-16)18(22)14-15-21(5,19(23)24)20(2,3)4/h16-18,22H,6-15H2,1-5H3,(H,23,24)
InChIKeyHBHUKMBQZSUIEP-UHFFFAOYSA-N
XLogP5.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2-(4-pentylcyclohexyl)acetic acid
CID 57228925
1-(4-butylcyclohexyl)-4-ethylsulfonylbutan-1-ol
CID 115803759
1-(4-butylcyclohexyl)pent-4-yn-1-ol
CID 115799427
1-cyclopropyltetradecan-1-ol
CID 63461268
1-cyclopropylheptan-1-ol
CID 10909821
1-cyclopropyltridecan-1-ol
CID 63410999
1-cyclopropylpentan-1-ol
CID 551238
1-(4-butylcyclohexyl)hex-5-yn-1-ol
CID 115831781
hexane;pentylcyclopropane
CID 159592467
cyclohexyl-(4-pentylcyclohexyl)methanol
CID 141212039
2,2,2-trifluoro-1-(4-pentylcyclohexyl)ethanol
CID 139741189
1-(4-butylcyclohexyl)-2-(oxan-4-yl)ethanol
CID 115789621

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-hydroxy-2-methyl-5-(4-pentylcyclohexyl)pentanoic acid?
The IUPAC name of 2-tert-butyl-5-hydroxy-2-methyl-5-(4-pentylcyclohexyl)pentanoic acid (CID 69082390) is 2-tert-butyl-5-hydroxy-2-methyl-5-(4-pentylcyclohexyl)pentanoic acid.
What is the SMILES notation for 2-tert-butyl-5-hydroxy-2-methyl-5-(4-pentylcyclohexyl)pentanoic acid?
The canonical SMILES for 2-tert-butyl-5-hydroxy-2-methyl-5-(4-pentylcyclohexyl)pentanoic acid is CCCCCC1CCC(C(O)CCC(C)(C(=O)O)C(C)(C)C)CC1.
What is the InChIKey of 2-tert-butyl-5-hydroxy-2-methyl-5-(4-pentylcyclohexyl)pentanoic acid?
The InChIKey is HBHUKMBQZSUIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3/c1-6-7-8-9-16-10-12-17(13-11-16)18(22)14-15-21(5,19(23)24)20(2,3)4/h16-18,22H,6-15H2,1-5H3,(H,23,24).
What are the key properties of 2-tert-butyl-5-hydroxy-2-methyl-5-(4-pentylcyclohexyl)pentanoic acid?
2-tert-butyl-5-hydroxy-2-methyl-5-(4-pentylcyclohexyl)pentanoic acid has a molecular weight of 340.55 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-hydroxy-2-methyl-5-(4-pentylcyclohexyl)pentanoic acid is sourced from PubChem (CID 69082390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).