methyl 2-(1-methoxy-4,4-dimethylcyclohexanecarbonyl)-3-methylbutanoate

C16H28O4 — CID 116774987

IUPACmethyl 2-(1-methoxy-4,4-dimethylcyclohexanecarbonyl)-3-methylbutanoate
SMILESCOC(=O)C(C(=O)C1(OC)CCC(C)(C)CC1)C(C)C
InChIInChI=1S/C16H28O4/c1-11(2)12(14(18)19-5)13(17)16(20-6)9-7-15(3,4)8-10-16/h11-12H,7-10H2,1-6H3
InChIKeyZDHOUVICWNNIOO-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.99
Rot. Bonds5

About methyl 2-(1-methoxy-4,4-dimethylcyclohexanecarbonyl)-3-methylbutanoate

methyl 2-(1-methoxy-4,4-dimethylcyclohexanecarbonyl)-3-methylbutanoate (PubChem CID 116774987) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is methyl 2-(1-methoxy-4,4-dimethylcyclohexanecarbonyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(1-methoxy-4,4-dimethylcyclohexanecarbonyl)-3-methylbutanoate
PubChem CID116774987
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namemethyl 2-(1-methoxy-4,4-dimethylcyclohexanecarbonyl)-3-methylbutanoate
SMILESCOC(=O)C(C(=O)C1(OC)CCC(C)(C)CC1)C(C)C
InChIInChI=1S/C16H28O4/c1-11(2)12(14(18)19-5)13(17)16(20-6)9-7-15(3,4)8-10-16/h11-12H,7-10H2,1-6H3
InChIKeyZDHOUVICWNNIOO-UHFFFAOYSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1-methoxy-3-methylcyclohexanecarbonyl)-3-methylbutanoate
CID 116774956
1-methoxy-4,4-dimethylcyclohexane-1-carboxylic acid
CID 83225553
1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 83226150
1-(1-methoxy-4,4-dimethylcyclohexyl)-4-methylpentan-1-one
CID 116750172
methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)-3-methylbutanoate
CID 65087798
1-(1-methoxycyclopentyl)-2-methylpropan-1-one
CID 104610067
methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate
CID 65087693
methyl 3-methyl-2-(3-methylcyclopentanecarbonyl)butanoate
CID 65413403
methyl (2S)-2-amino-2-(1-methylcyclopropyl)acetate
CID 156751440
tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
CID 2192496
methyl 3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbutanoate
CID 79396736
methyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate
CID 72737807

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methoxy-4,4-dimethylcyclohexanecarbonyl)-3-methylbutanoate?
The IUPAC name of methyl 2-(1-methoxy-4,4-dimethylcyclohexanecarbonyl)-3-methylbutanoate (CID 116774987) is methyl 2-(1-methoxy-4,4-dimethylcyclohexanecarbonyl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(1-methoxy-4,4-dimethylcyclohexanecarbonyl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(1-methoxy-4,4-dimethylcyclohexanecarbonyl)-3-methylbutanoate is COC(=O)C(C(=O)C1(OC)CCC(C)(C)CC1)C(C)C.
What is the InChIKey of methyl 2-(1-methoxy-4,4-dimethylcyclohexanecarbonyl)-3-methylbutanoate?
The InChIKey is ZDHOUVICWNNIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-11(2)12(14(18)19-5)13(17)16(20-6)9-7-15(3,4)8-10-16/h11-12H,7-10H2,1-6H3.
What are the key properties of methyl 2-(1-methoxy-4,4-dimethylcyclohexanecarbonyl)-3-methylbutanoate?
methyl 2-(1-methoxy-4,4-dimethylcyclohexanecarbonyl)-3-methylbutanoate has a molecular weight of 284.40 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methoxy-4,4-dimethylcyclohexanecarbonyl)-3-methylbutanoate is sourced from PubChem (CID 116774987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).