(1-methyl-2-methylidenecyclohexyl) 2,2-dimethylbutanoate

C14H24O2 — CID 163511431

IUPAC(1-methyl-2-methylidenecyclohexyl) 2,2-dimethylbutanoate
SMILESC=C1CCCCC1(C)OC(=O)C(C)(C)CC
InChIInChI=1S/C14H24O2/c1-6-13(3,4)12(15)16-14(5)10-8-7-9-11(14)2/h2,6-10H2,1,3-5H3
InChIKeyXODHIMASXIVOCZ-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.85
Rot. Bonds3

About (1-methyl-2-methylidenecyclohexyl) 2,2-dimethylbutanoate

(1-methyl-2-methylidenecyclohexyl) 2,2-dimethylbutanoate (PubChem CID 163511431) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (1-methyl-2-methylidenecyclohexyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-methyl-2-methylidenecyclohexyl) 2,2-dimethylbutanoate
PubChem CID163511431
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(1-methyl-2-methylidenecyclohexyl) 2,2-dimethylbutanoate
SMILESC=C1CCCCC1(C)OC(=O)C(C)(C)CC
InChIInChI=1S/C14H24O2/c1-6-13(3,4)12(15)16-14(5)10-8-7-9-11(14)2/h2,6-10H2,1,3-5H3
InChIKeyXODHIMASXIVOCZ-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
(1-ethenylcyclopentyl) 2,2-dimethylbutanoate
CID 121402444
(8-methylspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59602243
[1-(3-ethylpentan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 134352495
(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 21049876
(4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate
CID 165070592
(1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate
CID 121368371
[1-(3-methylbutan-2-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 121368377
(2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate
CID 159689177
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868
(1-pentylcyclopentyl) 2,2-dimethylbutanoate
CID 118933720

Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-methylidenecyclohexyl) 2,2-dimethylbutanoate?
The IUPAC name of (1-methyl-2-methylidenecyclohexyl) 2,2-dimethylbutanoate (CID 163511431) is (1-methyl-2-methylidenecyclohexyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-methyl-2-methylidenecyclohexyl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-methyl-2-methylidenecyclohexyl) 2,2-dimethylbutanoate is C=C1CCCCC1(C)OC(=O)C(C)(C)CC.
What is the InChIKey of (1-methyl-2-methylidenecyclohexyl) 2,2-dimethylbutanoate?
The InChIKey is XODHIMASXIVOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-6-13(3,4)12(15)16-14(5)10-8-7-9-11(14)2/h2,6-10H2,1,3-5H3.
What are the key properties of (1-methyl-2-methylidenecyclohexyl) 2,2-dimethylbutanoate?
(1-methyl-2-methylidenecyclohexyl) 2,2-dimethylbutanoate has a molecular weight of 224.34 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-methylidenecyclohexyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 163511431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).