methyl 1-(2,2-dimethoxyethyl)cyclohexane-1-carboxylate

C12H22O4 — CID 121001274

IUPACmethyl 1-(2,2-dimethoxyethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CC(OC)OC)CCCCC1
InChIInChI=1S/C12H22O4/c1-14-10(15-2)9-12(11(13)16-3)7-5-4-6-8-12/h10H,4-9H2,1-3H3
InChIKeyVIVAPMQZILPSSF-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.12
Rot. Bonds5

About methyl 1-(2,2-dimethoxyethyl)cyclohexane-1-carboxylate

methyl 1-(2,2-dimethoxyethyl)cyclohexane-1-carboxylate (PubChem CID 121001274) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is methyl 1-(2,2-dimethoxyethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2-dimethoxyethyl)cyclohexane-1-carboxylate
PubChem CID121001274
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namemethyl 1-(2,2-dimethoxyethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CC(OC)OC)CCCCC1
InChIInChI=1S/C12H22O4/c1-14-10(15-2)9-12(11(13)16-3)7-5-4-6-8-12/h10H,4-9H2,1-3H3
InChIKeyVIVAPMQZILPSSF-UHFFFAOYSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methoxyethyl)cyclohexane-1-carboxylic acid
CID 62740777
trans-dimethyl (1S,2S)-1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 134890040
5-Methoxy-4-[(1-methylcyclohexyl)methyl]oxolan-2-one
CID 134850270
dimethyl (2S)-2-(1-methylcyclohexyl)butanedioate
CID 134862289
Dimethyl 2-(1-methylcyclohexyl)butanedioate
CID 164683847
Methyl 1-(methoxycarbonylmethyl)cyclohexane-1-carboxylate
CID 12731736
5-(Dimethoxymethyl)-2-ethyl-2,5-dimethylheptanoic acid
CID 18716746
Methyl 14,14-dimethoxy-13,13-dimethyltetradecanoate
CID 19746851
1-Ethoxycarbonyloxyethyl 2-(1-ethylcyclohexyl)acetate
CID 20614080
2-(1-Methoxyethoxy)ethyl 1-methylcyclohexane-1-carboxylate
CID 20729065
Ethyl 1-di ethoxymethyl-cyclohexylcarboxylate
CID 44719760
potassium (2S)-2-(cyclohexylmethyl)-4,4-dimethoxybutanoate
CID 66674121

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2-dimethoxyethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(2,2-dimethoxyethyl)cyclohexane-1-carboxylate (CID 121001274) is methyl 1-(2,2-dimethoxyethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(2,2-dimethoxyethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(2,2-dimethoxyethyl)cyclohexane-1-carboxylate is COC(=O)C1(CC(OC)OC)CCCCC1.
What is the InChIKey of methyl 1-(2,2-dimethoxyethyl)cyclohexane-1-carboxylate?
The InChIKey is VIVAPMQZILPSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-14-10(15-2)9-12(11(13)16-3)7-5-4-6-8-12/h10H,4-9H2,1-3H3.
What are the key properties of methyl 1-(2,2-dimethoxyethyl)cyclohexane-1-carboxylate?
methyl 1-(2,2-dimethoxyethyl)cyclohexane-1-carboxylate has a molecular weight of 230.30 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2-dimethoxyethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 121001274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).