1-(2,2-dimethylbutoxy)-4-methylidenecyclohexane-1-carboxylic acid

C14H24O3 — CID 90359351

IUPAC1-(2,2-dimethylbutoxy)-4-methylidenecyclohexane-1-carboxylic acid
SMILESC=C1CCC(OCC(C)(C)CC)(C(=O)O)CC1
InChIInChI=1S/C14H24O3/c1-5-13(3,4)10-17-14(12(15)16)8-6-11(2)7-9-14/h2,5-10H2,1,3-4H3,(H,15,16)
InChIKeySDILMQLVRGAHQK-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.39
Rot. Bonds5

About 1-(2,2-dimethylbutoxy)-4-methylidenecyclohexane-1-carboxylic acid

1-(2,2-dimethylbutoxy)-4-methylidenecyclohexane-1-carboxylic acid (PubChem CID 90359351) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 1-(2,2-dimethylbutoxy)-4-methylidenecyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethylbutoxy)-4-methylidenecyclohexane-1-carboxylic acid
PubChem CID90359351
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name1-(2,2-dimethylbutoxy)-4-methylidenecyclohexane-1-carboxylic acid
SMILESC=C1CCC(OCC(C)(C)CC)(C(=O)O)CC1
InChIInChI=1S/C14H24O3/c1-5-13(3,4)10-17-14(12(15)16)8-6-11(2)7-9-14/h2,5-10H2,1,3-4H3,(H,15,16)
InChIKeySDILMQLVRGAHQK-UHFFFAOYSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbutoxy)-4-methylidenecyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2,2-dimethylbutoxy)-4-methylidenecyclohexane-1-carboxylic acid (CID 90359351) is 1-(2,2-dimethylbutoxy)-4-methylidenecyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethylbutoxy)-4-methylidenecyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethylbutoxy)-4-methylidenecyclohexane-1-carboxylic acid is C=C1CCC(OCC(C)(C)CC)(C(=O)O)CC1.
What is the InChIKey of 1-(2,2-dimethylbutoxy)-4-methylidenecyclohexane-1-carboxylic acid?
The InChIKey is SDILMQLVRGAHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-13(3,4)10-17-14(12(15)16)8-6-11(2)7-9-14/h2,5-10H2,1,3-4H3,(H,15,16).
What are the key properties of 1-(2,2-dimethylbutoxy)-4-methylidenecyclohexane-1-carboxylic acid?
1-(2,2-dimethylbutoxy)-4-methylidenecyclohexane-1-carboxylic acid has a molecular weight of 240.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylbutoxy)-4-methylidenecyclohexane-1-carboxylic acid is sourced from PubChem (CID 90359351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).