4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid

C16H30O3 — CID 79425693

IUPAC4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(CCCCCO)(C(=O)O)CC1
InChIInChI=1S/C16H30O3/c1-15(2,3)13-7-10-16(11-8-13,14(18)19)9-5-4-6-12-17/h13,17H,4-12H2,1-3H3,(H,18,19)
InChIKeyIKXILOAVZKXRHF-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.85
Rot. Bonds6

About 4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid

4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid (PubChem CID 79425693) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid
PubChem CID79425693
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(CCCCCO)(C(=O)O)CC1
InChIInChI=1S/C16H30O3/c1-15(2,3)13-7-10-16(11-8-13,14(18)19)9-5-4-6-12-17/h13,17H,4-12H2,1-3H3,(H,18,19)
InChIKeyIKXILOAVZKXRHF-UHFFFAOYSA-N
XLogP3.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.85
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

1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79428551
4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79424929
4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid
CID 79425798
1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid
CID 79428368
4-tert-butyl-1-(methoxymethyl)cyclohexane-1-carboxylic acid
CID 103975916
4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid
CID 79421701
4-(5-hydroxypentyl)piperidine-4-carboxylic acid
CID 79424853
1-acetyl-4-(7-hydroxyheptyl)piperidine-4-carboxylic acid
CID 146658373
4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid
CID 79425033
4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid
CID 146658372
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
4-butyl-1-octylcyclohexane-1-carboxylic acid
CID 63403164

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid (CID 79425693) is 4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid is CC(C)(C)C1CCC(CCCCCO)(C(=O)O)CC1.
What is the InChIKey of 4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid?
The InChIKey is IKXILOAVZKXRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-15(2,3)13-7-10-16(11-8-13,14(18)19)9-5-4-6-12-17/h13,17H,4-12H2,1-3H3,(H,18,19).
What are the key properties of 4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid?
4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid has a molecular weight of 270.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79425693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).