methyl 4-propan-2-yloxycyclohexane-1-carboxylate

C11H20O3 — CID 91636192

IUPACmethyl 4-propan-2-yloxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC(C)C)CC1
InChIInChI=1S/C11H20O3/c1-8(2)14-10-6-4-9(5-7-10)11(12)13-3/h8-10H,4-7H2,1-3H3
InChIKeyLQSIDDBRTITWIG-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.14
Rot. Bonds3

About methyl 4-propan-2-yloxycyclohexane-1-carboxylate

methyl 4-propan-2-yloxycyclohexane-1-carboxylate (PubChem CID 91636192) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl 4-propan-2-yloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-propan-2-yloxycyclohexane-1-carboxylate
PubChem CID91636192
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namemethyl 4-propan-2-yloxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC(C)C)CC1
InChIInChI=1S/C11H20O3/c1-8(2)14-10-6-4-9(5-7-10)11(12)13-3/h8-10H,4-7H2,1-3H3
InChIKeyLQSIDDBRTITWIG-UHFFFAOYSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-propan-2-yloxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-propan-2-yloxycyclohexane-1-carboxylate (CID 91636192) is methyl 4-propan-2-yloxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-propan-2-yloxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-propan-2-yloxycyclohexane-1-carboxylate is COC(=O)C1CCC(OC(C)C)CC1.
What is the InChIKey of methyl 4-propan-2-yloxycyclohexane-1-carboxylate?
The InChIKey is LQSIDDBRTITWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-8(2)14-10-6-4-9(5-7-10)11(12)13-3/h8-10H,4-7H2,1-3H3.
What are the key properties of methyl 4-propan-2-yloxycyclohexane-1-carboxylate?
methyl 4-propan-2-yloxycyclohexane-1-carboxylate has a molecular weight of 200.28 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-propan-2-yloxycyclohexane-1-carboxylate is sourced from PubChem (CID 91636192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).