4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid

C14H22O2 — CID 79421701

IUPAC4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid
SMILESC#CCC1(C(=O)O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H22O2/c1-5-8-14(12(15)16)9-6-11(7-10-14)13(2,3)4/h1,11H,6-10H2,2-4H3,(H,15,16)
InChIKeyVMWNHKFLAKRQFP-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.32
Rot. Bonds2

About 4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid

4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid (PubChem CID 79421701) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid
PubChem CID79421701
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid
SMILESC#CCC1(C(=O)O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H22O2/c1-5-8-14(12(15)16)9-6-11(7-10-14)13(2,3)4/h1,11H,6-10H2,2-4H3,(H,15,16)
InChIKeyVMWNHKFLAKRQFP-UHFFFAOYSA-N
XLogP3.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid
CID 79425798
4-tert-butyl-1-(methoxymethyl)cyclohexane-1-carboxylic acid
CID 103975916
4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid
CID 79425033
4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid
CID 79426221
4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79424929
4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid
CID 79425693
4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid
CID 63402607
4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid
CID 79131613
methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate
CID 118380454
2-[4-tert-butyl-1-(dimethylamino)cyclohexyl]acetic acid
CID 64526394
4-tert-butyl-1-[2-(oxolan-2-yl)ethyl]cyclohexane-1-carboxylic acid
CID 65161890
2-[1-(2-aminopropan-2-yl)-4-tert-butylcyclohexyl]acetic acid
CID 66092116

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid (CID 79421701) is 4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid is C#CCC1(C(=O)O)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid?
The InChIKey is VMWNHKFLAKRQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-8-14(12(15)16)9-6-11(7-10-14)13(2,3)4/h1,11H,6-10H2,2-4H3,(H,15,16).
What are the key properties of 4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid?
4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid has a molecular weight of 222.33 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79421701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).