methyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate

C13H24O4 — CID 114450672

IUPACmethyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCCOC(C)C)CC1
InChIInChI=1S/C13H24O4/c1-10(2)16-8-9-17-12-6-4-11(5-7-12)13(14)15-3/h10-12H,4-9H2,1-3H3
InChIKeyLGDFWKJCQOJWCQ-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.16
Rot. Bonds6

About methyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate

methyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate (PubChem CID 114450672) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate
PubChem CID114450672
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namemethyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCCOC(C)C)CC1
InChIInChI=1S/C13H24O4/c1-10(2)16-8-9-17-12-6-4-11(5-7-12)13(14)15-3/h10-12H,4-9H2,1-3H3
InChIKeyLGDFWKJCQOJWCQ-UHFFFAOYSA-N
XLogP2.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate (CID 114450672) is methyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate is COC(=O)C1CCC(OCCOC(C)C)CC1.
What is the InChIKey of methyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate?
The InChIKey is LGDFWKJCQOJWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-10(2)16-8-9-17-12-6-4-11(5-7-12)13(14)15-3/h10-12H,4-9H2,1-3H3.
What are the key properties of methyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate?
methyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 114450672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).