4-tert-butyl-2-pent-4-enylcyclohexane-1-carboxylic acid

C16H28O2 — CID 81021329

IUPAC4-tert-butyl-2-pent-4-enylcyclohexane-1-carboxylic acid
SMILESC=CCCCC1CC(C(C)(C)C)CCC1C(=O)O
InChIInChI=1S/C16H28O2/c1-5-6-7-8-12-11-13(16(2,3)4)9-10-14(12)15(17)18/h5,12-14H,1,6-11H2,2-4H3,(H,17,18)
InChIKeyDASGBFIDKONAER-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.51
Rot. Bonds5

About 4-tert-butyl-2-pent-4-enylcyclohexane-1-carboxylic acid

4-tert-butyl-2-pent-4-enylcyclohexane-1-carboxylic acid (PubChem CID 81021329) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 4-tert-butyl-2-pent-4-enylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-pent-4-enylcyclohexane-1-carboxylic acid
PubChem CID81021329
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name4-tert-butyl-2-pent-4-enylcyclohexane-1-carboxylic acid
SMILESC=CCCCC1CC(C(C)(C)C)CCC1C(=O)O
InChIInChI=1S/C16H28O2/c1-5-6-7-8-12-11-13(16(2,3)4)9-10-14(12)15(17)18/h5,12-14H,1,6-11H2,2-4H3,(H,17,18)
InChIKeyDASGBFIDKONAER-UHFFFAOYSA-N
XLogP4.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-pent-4-enylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-pent-4-enylcyclohexane-1-carboxylic acid (CID 81021329) is 4-tert-butyl-2-pent-4-enylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-pent-4-enylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-pent-4-enylcyclohexane-1-carboxylic acid is C=CCCCC1CC(C(C)(C)C)CCC1C(=O)O.
What is the InChIKey of 4-tert-butyl-2-pent-4-enylcyclohexane-1-carboxylic acid?
The InChIKey is DASGBFIDKONAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-5-6-7-8-12-11-13(16(2,3)4)9-10-14(12)15(17)18/h5,12-14H,1,6-11H2,2-4H3,(H,17,18).
What are the key properties of 4-tert-butyl-2-pent-4-enylcyclohexane-1-carboxylic acid?
4-tert-butyl-2-pent-4-enylcyclohexane-1-carboxylic acid has a molecular weight of 252.40 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-pent-4-enylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81021329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).