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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Related Compounds

4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid
CID 81020996
2-hept-6-enylcyclohexane-1-carboxylic acid
CID 107010655
2-hept-6-enylcycloheptane-1-carboxylic acid
CID 107010657
trans-(1R,3R)-3-tert-butylcyclopentane-1-carboxylic acid
CID 15315966
2-but-3-enyl-4-propylcyclohexane-1-carboxylic acid
CID 81020893
2-(2-bicyclo[2.2.1]heptanylmethyl)-4-tert-butylcyclohexane-1-carboxylic acid
CID 81013755
1-(2-but-3-enyl-4-tert-butylcyclohexyl)-N-methylmethanamine
CID 81030458
1-hept-6-enyl-2-methylcyclopropane
CID 173435443
2,7-ditert-butyl-9-[2-(3-pent-4-enylcyclopentyl)propan-2-yl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 91153190
4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid
CID 63068566
2-(3,3-dimethylbutyl)cyclobutane-1-carboxylic acid
CID 81009340
4-tert-butyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 82881615

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).