1-methoxy-2-(2-methylpropyl)cyclopentane;methyl 2-[3-methoxy-2-(2-methylpropyl)cyclopentyl]propanoate

C24H46O4 — CID 174639840

IUPAC1-methoxy-2-(2-methylpropyl)cyclopentane;methyl 2-[3-methoxy-2-(2-methylpropyl)cyclopentyl]propanoate
SMILESCOC(=O)C(C)C1CCC(OC)C1CC(C)C.COC1CCCC1CC(C)C
InChIInChI=1S/C14H26O3.C10H20O/c1-9(2)8-12-11(6-7-13(12)16-4)10(3)14(15)17-5;1-8(2)7-9-5-4-6-10(9)11-3/h9-13H,6-8H2,1-5H3;8-10H,4-7H2,1-3H3
InChIKeyPKGQWTJANKIBAX-UHFFFAOYSA-N
MW398.63 g/mol
LogP5.73
Rot. Bonds8

About 1-methoxy-2-(2-methylpropyl)cyclopentane;methyl 2-[3-methoxy-2-(2-methylpropyl)cyclopentyl]propanoate

1-methoxy-2-(2-methylpropyl)cyclopentane;methyl 2-[3-methoxy-2-(2-methylpropyl)cyclopentyl]propanoate (PubChem CID 174639840) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 1-methoxy-2-(2-methylpropyl)cyclopentane;methyl 2-[3-methoxy-2-(2-methylpropyl)cyclopentyl]propanoate.

Molecular Properties

Compound Name1-methoxy-2-(2-methylpropyl)cyclopentane;methyl 2-[3-methoxy-2-(2-methylpropyl)cyclopentyl]propanoate
PubChem CID174639840
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name1-methoxy-2-(2-methylpropyl)cyclopentane;methyl 2-[3-methoxy-2-(2-methylpropyl)cyclopentyl]propanoate
SMILESCOC(=O)C(C)C1CCC(OC)C1CC(C)C.COC1CCCC1CC(C)C
InChIInChI=1S/C14H26O3.C10H20O/c1-9(2)8-12-11(6-7-13(12)16-4)10(3)14(15)17-5;1-8(2)7-9-5-4-6-10(9)11-3/h9-13H,6-8H2,1-5H3;8-10H,4-7H2,1-3H3
InChIKeyPKGQWTJANKIBAX-UHFFFAOYSA-N
XLogP5.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-(2-methylpropyl)cyclopentane;methyl 2-[3-methoxy-2-(2-methylpropyl)cyclopentyl]propanoate?
The IUPAC name of 1-methoxy-2-(2-methylpropyl)cyclopentane;methyl 2-[3-methoxy-2-(2-methylpropyl)cyclopentyl]propanoate (CID 174639840) is 1-methoxy-2-(2-methylpropyl)cyclopentane;methyl 2-[3-methoxy-2-(2-methylpropyl)cyclopentyl]propanoate.
What is the SMILES notation for 1-methoxy-2-(2-methylpropyl)cyclopentane;methyl 2-[3-methoxy-2-(2-methylpropyl)cyclopentyl]propanoate?
The canonical SMILES for 1-methoxy-2-(2-methylpropyl)cyclopentane;methyl 2-[3-methoxy-2-(2-methylpropyl)cyclopentyl]propanoate is COC(=O)C(C)C1CCC(OC)C1CC(C)C.COC1CCCC1CC(C)C.
What is the InChIKey of 1-methoxy-2-(2-methylpropyl)cyclopentane;methyl 2-[3-methoxy-2-(2-methylpropyl)cyclopentyl]propanoate?
The InChIKey is PKGQWTJANKIBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3.C10H20O/c1-9(2)8-12-11(6-7-13(12)16-4)10(3)14(15)17-5;1-8(2)7-9-5-4-6-10(9)11-3/h9-13H,6-8H2,1-5H3;8-10H,4-7H2,1-3H3.
What are the key properties of 1-methoxy-2-(2-methylpropyl)cyclopentane;methyl 2-[3-methoxy-2-(2-methylpropyl)cyclopentyl]propanoate?
1-methoxy-2-(2-methylpropyl)cyclopentane;methyl 2-[3-methoxy-2-(2-methylpropyl)cyclopentyl]propanoate has a molecular weight of 398.63 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-(2-methylpropyl)cyclopentane;methyl 2-[3-methoxy-2-(2-methylpropyl)cyclopentyl]propanoate is sourced from PubChem (CID 174639840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).